[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone

C38H40F2N8O6 — CID 164995769

IUPAC[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)c2cc(C)nn2-c2ccc(F)cc2C2OCCO2)cn1.CCn1cc(C(O)c2cc(C)nn2-c2ccc(F)cc2C2OCCO2)cn1
InChIInChI=1S/C19H21FN4O3.C19H19FN4O3/c2*1-3-23-11-13(10-21-23)18(25)17-8-12(2)22-24(17)16-5-4-14(20)9-15(16)19-26-6-7-27-19/h4-5,8-11,18-19,25H,3,6-7H2,1-2H3;4-5,8-11,19H,3,6-7H2,1-2H3
InChIKeyHNOUSWYGQNFLFQ-UHFFFAOYSA-N
MW742.78 g/mol
LogP5.48
Rot. Bonds10

About [2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone

[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone (PubChem CID 164995769) has the molecular formula C38H40F2N8O6 and a molecular weight of 742.78 g/mol. Its IUPAC name is [2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone
PubChem CID164995769
Molecular FormulaC38H40F2N8O6
Molecular Weight742.78 g/mol
Exact Mass742.30
IUPAC Name[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)c2cc(C)nn2-c2ccc(F)cc2C2OCCO2)cn1.CCn1cc(C(O)c2cc(C)nn2-c2ccc(F)cc2C2OCCO2)cn1
InChIInChI=1S/C19H21FN4O3.C19H19FN4O3/c2*1-3-23-11-13(10-21-23)18(25)17-8-12(2)22-24(17)16-5-4-14(20)9-15(16)19-26-6-7-27-19/h4-5,8-11,18-19,25H,3,6-7H2,1-2H3;4-5,8-11,19H,3,6-7H2,1-2H3
InChIKeyHNOUSWYGQNFLFQ-UHFFFAOYSA-N
XLogP5.48
TPSA145.50 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.78
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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Related Compounds

[1-[2-(1,3-Dioxolan-2-yl)-4-fluorophenyl]-3-fluoropyrazol-5-yl]-(1-ethylpyrazol-4-yl)methanone
CID 164719366
[2-[2-(1,3-Dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone
CID 164719565
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-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-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]methyl]-1-[2-(1-ethoxyethenyl)-4-fluorophenyl]-3-(trifluoromethyl)pyrazole;1-[2-[5-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanone
CID 165041185
[2-[2-(1,3-Dioxol-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone
CID 168154504
[2-[2-(1,3-Dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]-(1-methylpyrazol-3-yl)methanone
CID 169712845
3-[2-[2-(1,3-Dioxolan-2-yl)-4-fluorophenyl]pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile;3-[2-(4-fluoro-2-formylphenyl)pyrazole-3-carbonyl]-1-methylpyrazole-5-carbonitrile
CID 164947614
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
5-Bromo-1-ethylpyrazole-4-carbaldehyde;(5-bromo-1-ethylpyrazol-4-yl)-[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazol-3-yl]methanol;1-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]pyrazole
CID 164986551

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone?
The IUPAC name of [2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone (CID 164995769) is [2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for [2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for [2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone is CCn1cc(C(=O)c2cc(C)nn2-c2ccc(F)cc2C2OCCO2)cn1.CCn1cc(C(O)c2cc(C)nn2-c2ccc(F)cc2C2OCCO2)cn1.
What is the InChIKey of [2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone?
The InChIKey is HNOUSWYGQNFLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3.C19H19FN4O3/c2*1-3-23-11-13(10-21-23)18(25)17-8-12(2)22-24(17)16-5-4-14(20)9-15(16)19-26-6-7-27-19/h4-5,8-11,18-19,25H,3,6-7H2,1-2H3;4-5,8-11,19H,3,6-7H2,1-2H3.
What are the key properties of [2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone?
[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 742.78 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanol;[2-[2-(1,3-dioxolan-2-yl)-4-fluorophenyl]-5-methylpyrazol-3-yl]-(1-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 164995769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).