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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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).