[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol

C26H34I2N8O2 — CID 164951040

IUPAC[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
SMILESCc1nn(CC2CC2)cc1C(O)c1cn(C)nc1I.Cc1nn(CC2CC2)cc1C(O)c1cn(C)nc1I
InChIInChI=1S/2C13H17IN4O/c2*1-8-10(7-18(15-8)5-9-3-4-9)12(19)11-6-17(2)16-13(11)14/h2*6-7,9,12,19H,3-5H2,1-2H3
InChIKeyANLGGYURTLCPPO-UHFFFAOYSA-N
MW744.42 g/mol
LogP4.04
Rot. Bonds8

About [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol

[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol (PubChem CID 164951040) has the molecular formula C26H34I2N8O2 and a molecular weight of 744.42 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
PubChem CID164951040
Molecular FormulaC26H34I2N8O2
Molecular Weight744.42 g/mol
Exact Mass744.09
IUPAC Name[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
SMILESCc1nn(CC2CC2)cc1C(O)c1cn(C)nc1I.Cc1nn(CC2CC2)cc1C(O)c1cn(C)nc1I
InChIInChI=1S/2C13H17IN4O/c2*1-8-10(7-18(15-8)5-9-3-4-9)12(19)11-6-17(2)16-13(11)14/h2*6-7,9,12,19H,3-5H2,1-2H3
InChIKeyANLGGYURTLCPPO-UHFFFAOYSA-N
XLogP4.04
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-4-iodo-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
CID 164951389
1-Ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 165035595
(1-Ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol
CID 164718644
[1-(Cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 164719031
3-Bromo-4-[[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methyl]-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]methanol
CID 164976231
(3-Bromo-1-methylpyrazol-4-yl)-(1,3-diethylpyrazol-4-yl)methanol
CID 164981666
(1-Ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole
CID 165006485
1-(Cyclopropylmethyl)-4-iodo-3-methylpyrazole;[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;3-iodo-1-methylpyrazole-4-carbaldehyde
CID 165019965
1-Ethyl-4-iodopyrazole;(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;3-iodo-1,5-dimethylpyrazole-4-carbaldehyde
CID 165023868
5-Bromo-1-(cyclopropylmethyl)-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-methylpyrazole;[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
CID 165080203
[1-(Cyclopropylmethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol;4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-iodo-1-methylpyrazole
CID 165083135
[5-Bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;4-[[5-bromo-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-5-chloro-3-iodo-1-methylpyrazole
CID 165093040

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol?
The IUPAC name of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol (CID 164951040) is [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol.
What is the SMILES notation for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol?
The canonical SMILES for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol is Cc1nn(CC2CC2)cc1C(O)c1cn(C)nc1I.Cc1nn(CC2CC2)cc1C(O)c1cn(C)nc1I.
What is the InChIKey of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol?
The InChIKey is ANLGGYURTLCPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H17IN4O/c2*1-8-10(7-18(15-8)5-9-3-4-9)12(19)11-6-17(2)16-13(11)14/h2*6-7,9,12,19H,3-5H2,1-2H3.
What are the key properties of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol?
[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol has a molecular weight of 744.42 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol is sourced from PubChem (CID 164951040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).