1-cyclopropyl-5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile

C12H12IN5O — CID 178129004

IUPAC1-cyclopropyl-5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile
SMILESCn1cc(C(O)c2cc(C#N)nn2C2CC2)c(I)n1
InChIInChI=1S/C12H12IN5O/c1-17-6-9(12(13)16-17)11(19)10-4-7(5-14)15-18(10)8-2-3-8/h4,6,8,11,19H,2-3H2,1H3
InChIKeyIUNQRBDFPQDZSA-UHFFFAOYSA-N
MW369.17 g/mol
LogP1.51
Rot. Bonds3

About 1-cyclopropyl-5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile

1-cyclopropyl-5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile (PubChem CID 178129004) has the molecular formula C12H12IN5O and a molecular weight of 369.17 g/mol. Its IUPAC name is 1-cyclopropyl-5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclopropyl-5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile
PubChem CID178129004
Molecular FormulaC12H12IN5O
Molecular Weight369.17 g/mol
Exact Mass369.01
IUPAC Name1-cyclopropyl-5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile
SMILESCn1cc(C(O)c2cc(C#N)nn2C2CC2)c(I)n1
InChIInChI=1S/C12H12IN5O/c1-17-6-9(12(13)16-17)11(19)10-4-7(5-14)15-18(10)8-2-3-8/h4,6,8,11,19H,2-3H2,1H3
InChIKeyIUNQRBDFPQDZSA-UHFFFAOYSA-N
XLogP1.51
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-Methylpyrazol-3-yl)-(1-methylpyrazol-4-yl)methanol
CID 65195705
(3-Bromo-1-methylpyrazol-4-yl)-[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methanol
CID 164718820
3-[Hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile
CID 164718878
5-[Hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
CID 164719334
(3-Bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol
CID 164719472
(3-Bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol
CID 164719573
5-[Hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile;5-[(3-iodo-1-methylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carbonitrile
CID 165023661
[3-Chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-(4-iodo-1-methylpyrazol-3-yl)methanol
CID 166559982
3-[(5-Bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(propoxymethyl)pyrazole-5-carbonitrile
CID 166837246
(3-Iodo-1-methylpyrazol-4-yl)-[1-methyl-3-[(methylideneamino)methyl]pyrazol-5-yl]methanol
CID 169671149
3-[(1,3-Dimethylpyrazol-4-yl)-hydroxymethyl]-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrazole-5-carbonitrile
CID 169671462
3-[Hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrazole-5-carbonitrile
CID 169896465

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile?
The IUPAC name of 1-cyclopropyl-5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile (CID 178129004) is 1-cyclopropyl-5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-cyclopropyl-5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile?
The canonical SMILES for 1-cyclopropyl-5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile is Cn1cc(C(O)c2cc(C#N)nn2C2CC2)c(I)n1.
What is the InChIKey of 1-cyclopropyl-5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile?
The InChIKey is IUNQRBDFPQDZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN5O/c1-17-6-9(12(13)16-17)11(19)10-4-7(5-14)15-18(10)8-2-3-8/h4,6,8,11,19H,2-3H2,1H3.
What are the key properties of 1-cyclopropyl-5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile?
1-cyclopropyl-5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile has a molecular weight of 369.17 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-[hydroxy-(3-iodo-1-methylpyrazol-4-yl)methyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 178129004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).