3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile

C11H9ClN4 — CID 63092929

IUPAC3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2ccn[nH]2)c(Cl)c1
InChIInChI=1S/C11H9ClN4/c12-10-5-8(6-13)1-2-11(10)14-7-9-3-4-15-16-9/h1-5,14H,7H2,(H,15,16)
InChIKeySPOWYUIZAPXNBV-UHFFFAOYSA-N
MW232.67 g/mol
LogP2.55
Rot. Bonds3

About 3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile

3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile (PubChem CID 63092929) has the molecular formula C11H9ClN4 and a molecular weight of 232.67 g/mol. Its IUPAC name is 3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile
PubChem CID63092929
Molecular FormulaC11H9ClN4
Molecular Weight232.67 g/mol
Exact Mass232.05
IUPAC Name3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2ccn[nH]2)c(Cl)c1
InChIInChI=1S/C11H9ClN4/c12-10-5-8(6-13)1-2-11(10)14-7-9-3-4-15-16-9/h1-5,14H,7H2,(H,15,16)
InChIKeySPOWYUIZAPXNBV-UHFFFAOYSA-N
XLogP2.55
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]piperazine
CID 117209858
1-[5-(2-chlorophenyl)-1H-pyrazol-4-yl]piperazine
CID 117209912
1-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]piperazine
CID 117209965
5-HT7R antagonist 1 free base
CID 142601329
(S)-4-(1-(2-aminopropyl)-1H-pyrazol-3-yl)-2-chlorobenzonitrile
CID 67170882
4-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 19962421
2-chloro-N-methyl-4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]aniline
CID 57289315
2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylamino]benzonitrile
CID 68721791
4-Amino-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 141198818
4-Amino-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 141198821
N-[3-(2-chlorophenyl)-4-pyrazolyl]-methylamine
CID 129740705
2-chloro-N-(1H-pyrazol-5-ylmethyl)-5-(trifluoromethyl)aniline
CID 43662242

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile?
The IUPAC name of 3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile (CID 63092929) is 3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2ccn[nH]2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile?
The InChIKey is SPOWYUIZAPXNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4/c12-10-5-8(6-13)1-2-11(10)14-7-9-3-4-15-16-9/h1-5,14H,7H2,(H,15,16).
What are the key properties of 3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile?
3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile has a molecular weight of 232.67 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 63092929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).