3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile

C22H18Cl2N8O — CID 165041232

IUPAC3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile
SMILESCn1nc(C(O)c2cnccc2Cl)cc1C#N.Cn1nc(Cc2cnccc2Cl)cc1C#N
InChIInChI=1S/C11H9ClN4O.C11H9ClN4/c1-16-7(5-13)4-10(15-16)11(17)8-6-14-3-2-9(8)12;1-16-10(6-13)5-9(15-16)4-8-7-14-3-2-11(8)12/h2-4,6,11,17H,1H3;2-3,5,7H,4H2,1H3
InChIKeyODVHMWKFUPCWCL-UHFFFAOYSA-N
MW481.35 g/mol
LogP3.35
Rot. Bonds4

About 3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile

3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile (PubChem CID 165041232) has the molecular formula C22H18Cl2N8O and a molecular weight of 481.35 g/mol. Its IUPAC name is 3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile
PubChem CID165041232
Molecular FormulaC22H18Cl2N8O
Molecular Weight481.35 g/mol
Exact Mass480.10
IUPAC Name3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile
SMILESCn1nc(C(O)c2cnccc2Cl)cc1C#N.Cn1nc(Cc2cnccc2Cl)cc1C#N
InChIInChI=1S/C11H9ClN4O.C11H9ClN4/c1-16-7(5-13)4-10(15-16)11(17)8-6-14-3-2-9(8)12;1-16-10(6-13)5-9(15-16)4-8-7-14-3-2-11(8)12/h2-4,6,11,17H,1H3;2-3,5,7H,4H2,1H3
InChIKeyODVHMWKFUPCWCL-UHFFFAOYSA-N
XLogP3.35
TPSA129.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11254668, Example 60
CID 146591635
3-(Chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride
CID 158538884
3-(Chloromethyl)-2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride
CID 160216388
3-(Chloromethyl)-2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine;deuterioethane;thionyl dichloride;[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride
CID 160826437
3-(Chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;deuterioethane;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride
CID 162111538
4-[Chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol
CID 163604574
1-[2-[4-[(3-Chloro-1-ethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-yl]-5-fluoro-3-pyridinyl]ethanol
CID 164719168
[5-[[4-[[5-Methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-3-pyridinyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol
CID 167019441
5-[(5-Fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 175068264
5-[(2-Fluoro-3-pyridinyl)-hydroxymethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 175068468
3-[3-Chloro-6-[1,4-dimethyl-5-(methylaminomethyl)pyrazol-3-yl]pyrazolo[1,5-a]pyridin-4-yl]-1-(5-fluoro-2-pyridinyl)propan-1-ol
CID 178131254
3-[3-chloro-6-(3,5-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)pyrazolo[1,5-a]pyridin-4-yl]-1-(5-fluoro-2-pyridinyl)propan-1-ol
CID 178130584

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile?
The IUPAC name of 3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile (CID 165041232) is 3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile?
The canonical SMILES for 3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile is Cn1nc(C(O)c2cnccc2Cl)cc1C#N.Cn1nc(Cc2cnccc2Cl)cc1C#N.
What is the InChIKey of 3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile?
The InChIKey is ODVHMWKFUPCWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O.C11H9ClN4/c1-16-7(5-13)4-10(15-16)11(17)8-6-14-3-2-9(8)12;1-16-10(6-13)5-9(15-16)4-8-7-14-3-2-11(8)12/h2-4,6,11,17H,1H3;2-3,5,7H,4H2,1H3.
What are the key properties of 3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile?
3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 481.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carbonitrile;3-[(4-chloro-3-pyridinyl)methyl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 165041232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).