4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile

C20H13ClN6 — CID 68568004

IUPAC4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(-c3cn[nH]c3-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H13ClN6/c21-15-5-3-14(4-6-15)19-17(12-24-27-19)18-9-10-23-20(26-18)25-16-7-1-13(11-22)2-8-16/h1-10,12H,(H,24,27)(H,23,25,26)
InChIKeyUCFFMVUUWGBGBJ-UHFFFAOYSA-N
MW372.82 g/mol
LogP4.80
Rot. Bonds4

About 4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 68568004) has the molecular formula C20H13ClN6 and a molecular weight of 372.82 g/mol. Its IUPAC name is 4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID68568004
Molecular FormulaC20H13ClN6
Molecular Weight372.82 g/mol
Exact Mass372.09
IUPAC Name4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(-c3cn[nH]c3-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H13ClN6/c21-15-5-3-14(4-6-15)19-17(12-24-27-19)18-9-10-23-20(26-18)25-16-7-1-13(11-22)2-8-16/h1-10,12H,(H,24,27)(H,23,25,26)
InChIKeyUCFFMVUUWGBGBJ-UHFFFAOYSA-N
XLogP4.80
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 10457588
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 10456191
1-N-[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 68566343
4-[5-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 141081137
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 10321920
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 10365285
4-[[4-(4-cyanophenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11688891
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081134
4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methylpyrimidin-2-amine
CID 22037701
5-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-2-(5-methyl-1H-imidazol-2-yl)benzonitrile
CID 68631256
2-chloro-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidine
CID 22037213
4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 58641651

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile (CID 68568004) is 4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(-c3cn[nH]c3-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is UCFFMVUUWGBGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6/c21-15-5-3-14(4-6-15)19-17(12-24-27-19)18-9-10-23-20(26-18)25-16-7-1-13(11-22)2-8-16/h1-10,12H,(H,24,27)(H,23,25,26).
What are the key properties of 4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 372.82 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 68568004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).