2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile

C18H17ClN6 — CID 155542077

IUPAC2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile
SMILESCc1ccnc(N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n1
InChIInChI=1S/C18H17ClN6/c1-12-5-7-21-18(22-12)23-13(2)11-25-8-6-17(24-25)14-3-4-15(10-20)16(19)9-14/h3-9,13H,11H2,1-2H3,(H,21,22,23)/t13-/m0/s1
InChIKeyPPIHTXZRSOFWHR-ZDUSSCGKSA-N
MW352.83 g/mol
LogP3.67
Rot. Bonds5

About 2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile

2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile (PubChem CID 155542077) has the molecular formula C18H17ClN6 and a molecular weight of 352.83 g/mol. Its IUPAC name is 2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile
PubChem CID155542077
Molecular FormulaC18H17ClN6
Molecular Weight352.83 g/mol
Exact Mass352.12
IUPAC Name2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile
SMILESCc1ccnc(N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n1
InChIInChI=1S/C18H17ClN6/c1-12-5-7-21-18(22-12)23-13(2)11-25-8-6-17(24-25)14-3-4-15(10-20)16(19)9-14/h3-9,13H,11H2,1-2H3,(H,21,22,23)/t13-/m0/s1
InChIKeyPPIHTXZRSOFWHR-ZDUSSCGKSA-N
XLogP3.67
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile with MolForge

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Related Compounds

3-chloro-4-fluoro-5-(6-(1H-pyrazol-1-yl)pyrimidin-4-yl)benzonitrile
CID 86280685
Arylpyrazole, 28
CID 44143428
Arylpyrazole, 20
CID 44143420
3-Chloro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
CID 90646678
3-(3-Chlorophenyl)-N-{2-[2-(1h-Imidazol-1-Yl)pyrimidin-4-Yl]ethyl}propan-1-Amine
CID 118656319
4-Chloranyl-6-[1,5-dimethyl-4-(phenylmethyl)pyrazol-3-yl]pyrimidin-2-amine
CID 156612922
4-Chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine
CID 164625671
ORL1 antagonist 1
CID 44143417
Arylpyrazole, 18
CID 44143418
Arylpyrazole, 19
CID 44143419
Arylpyrazole, 22
CID 44143422
Arylpyrazole, 26
CID 44143426

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile (CID 155542077) is 2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile is Cc1ccnc(N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n1.
What is the InChIKey of 2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile?
The InChIKey is PPIHTXZRSOFWHR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17ClN6/c1-12-5-7-21-18(22-12)23-13(2)11-25-8-6-17(24-25)14-3-4-15(10-20)16(19)9-14/h3-9,13H,11H2,1-2H3,(H,21,22,23)/t13-/m0/s1.
What are the key properties of 2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile?
2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile has a molecular weight of 352.83 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[(2S)-2-[(4-methylpyrimidin-2-yl)amino]propyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 155542077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).