1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde

C38H39F2I3N8O2 — CID 165021010

IUPAC1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde
SMILESCc1cc(C(O)c2cn(CC3CC3)nc2C)n(-c2ccc(F)cc2I)n1.Cc1cc(C=O)n(-c2ccc(F)cc2I)n1.Cc1nn(CC2CC2)cc1I
InChIInChI=1S/C19H20FIN4O.C11H8FIN2O.C8H11IN2/c1-11-7-18(25(22-11)17-6-5-14(20)8-16(17)21)19(26)15-10-24(23-12(15)2)9-13-3-4-13;1-7-4-9(6-16)15(14-7)11-3-2-8(12)5-10(11)13;1-6-8(9)5-11(10-6)4-7-2-3-7/h5-8,10,13,19,26H,3-4,9H2,1-2H3;2-6H,1H3;5,7H,2-4H2,1H3
InChIKeyLDUVXXWSRVGTOA-UHFFFAOYSA-N
MW1058.49 g/mol
LogP8.86
Rot. Bonds9

About 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde

1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde (PubChem CID 165021010) has the molecular formula C38H39F2I3N8O2 and a molecular weight of 1058.49 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde
PubChem CID165021010
Molecular FormulaC38H39F2I3N8O2
Molecular Weight1058.49 g/mol
Exact Mass1058.03
IUPAC Name1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde
SMILESCc1cc(C(O)c2cn(CC3CC3)nc2C)n(-c2ccc(F)cc2I)n1.Cc1cc(C=O)n(-c2ccc(F)cc2I)n1.Cc1nn(CC2CC2)cc1I
InChIInChI=1S/C19H20FIN4O.C11H8FIN2O.C8H11IN2/c1-11-7-18(25(22-11)17-6-5-14(20)8-16(17)21)19(26)15-10-24(23-12(15)2)9-13-3-4-13;1-7-4-9(6-16)15(14-7)11-3-2-8(12)5-10(11)13;1-6-8(9)5-11(10-6)4-7-2-3-7/h5-8,10,13,19,26H,3-4,9H2,1-2H3;2-6H,1H3;5,7H,2-4H2,1H3
InChIKeyLDUVXXWSRVGTOA-UHFFFAOYSA-N
XLogP8.86
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.49
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole
CID 164964825
1-(2,2-Difluoroethyl)pyrazole-4-carbaldehyde;[1-(2,2-difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole
CID 164970395
1-Ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-4-yl)-[1-[4-fluoro-2-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;[5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol
CID 165013413
5-Bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;1-(4-fluoro-2-iodophenyl)-5-iodo-3-(trifluoromethyl)pyrazole
CID 165036374
[1-(2,2-Difluoroethyl)pyrazol-4-yl]-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol;5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazole
CID 165058449
Magnesium;carbanide;2-[5-(1-ethylpyrazole-4-carbonyl)-3-fluoropyrazol-1-yl]-5-fluorobenzaldehyde;(1-ethylpyrazol-4-yl)-[3-fluoro-1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazol-5-yl]methanone;bromide
CID 164951142
1-(cyclopropylmethyl)pyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)pyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
CID 164958182
1-(cyclopropylmethyl)-3-methylpyrazole-4-carbaldehyde;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazol-5-yl]methanol;3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]pyrazole
CID 164975107
1-(Cyclopropylmethyl)-4-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methyl]-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol
CID 164988637
1-[2-[5-[[1-(Cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone
CID 164997644
1-[2-[5-[[1-(Cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone
CID 165001812
3-Ethyl-5-iodo-1-methylpyrazole;(3-ethyl-1-methylpyrazol-5-yl)-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde
CID 165034433

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde?
The IUPAC name of 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde (CID 165021010) is 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde is Cc1cc(C(O)c2cn(CC3CC3)nc2C)n(-c2ccc(F)cc2I)n1.Cc1cc(C=O)n(-c2ccc(F)cc2I)n1.Cc1nn(CC2CC2)cc1I.
What is the InChIKey of 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde?
The InChIKey is LDUVXXWSRVGTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FIN4O.C11H8FIN2O.C8H11IN2/c1-11-7-18(25(22-11)17-6-5-14(20)8-16(17)21)19(26)15-10-24(23-12(15)2)9-13-3-4-13;1-7-4-9(6-16)15(14-7)11-3-2-8(12)5-10(11)13;1-6-8(9)5-11(10-6)4-7-2-3-7/h5-8,10,13,19,26H,3-4,9H2,1-2H3;2-6H,1H3;5,7H,2-4H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde?
1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde has a molecular weight of 1058.49 g/mol, XLogP of 8.86, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]methanol;2-(4-fluoro-2-iodophenyl)-5-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 165021010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).