2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile

C12H10ClN3O — CID 68967000

IUPAC2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1O
InChIInChI=1S/C12H10ClN3O/c1-7-12(17)8(2)16(15-7)10-4-3-9(6-14)11(13)5-10/h3-5,17H,1-2H3
InChIKeyIHKPLMKLRVXQRK-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.72
Rot. Bonds1

About 2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile

2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile (PubChem CID 68967000) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile
PubChem CID68967000
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile
SMILESCc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1O
InChIInChI=1S/C12H10ClN3O/c1-7-12(17)8(2)16(15-7)10-4-3-9(6-14)11(13)5-10/h3-5,17H,1-2H3
InChIKeyIHKPLMKLRVXQRK-UHFFFAOYSA-N
XLogP2.72
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[4-[(4-fluorophenyl)-hydroxymethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
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2-chloro-4-[3,5-dimethyl-4-[(4-propylphenoxy)methyl]pyrazol-1-yl]benzonitrile
CID 143869310
[(Z)-C-[4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]phenyl]-N-(methylamino)carbonimidoyl] formate
CID 89143219
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-2-methylbenzonitrile
CID 81281768
N-[2-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-(dimethylamino)propyl]-2,2,2-trifluoro-N-phenylacetamide
CID 87639133
2-chloro-4-[3,5-dimethyl-4-[[2-oxo-6-(2-oxopyrrolidin-1-yl)-1H-pyridin-3-yl]methyl]pyrazol-1-yl]benzonitrile
CID 68969999
2-[1-(4-cyano-3-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 81276261
2-amino-1-(3-chloro-4-cyanophenyl)-4,5-dimethylpyrrole-3-carbonitrile
CID 43168456
4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]oxymethyl]-1-tritylpyrazole-5-carboxamide
CID 91153957
N-(3-chloro-4-cyanophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetamide
CID 55755436
2-chloro-4-(3,4,5-trimethylpyrazol-1-yl)aniline
CID 82513276
1,4-bis(3,4-dichlorophenyl)-3,5-dimethylpyrazole
CID 50884234

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile (CID 68967000) is 2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile is Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1O.
What is the InChIKey of 2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile?
The InChIKey is IHKPLMKLRVXQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c1-7-12(17)8(2)16(15-7)10-4-3-9(6-14)11(13)5-10/h3-5,17H,1-2H3.
What are the key properties of 2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile?
2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile has a molecular weight of 247.69 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-hydroxy-3,5-dimethylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 68967000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).