4-[1-(cyclopropylmethyl)pyrazol-3-yl]benzonitrile;[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine;4-(1H-pyrazol-5-yl)benzonitrile

C38H37N9 — CID 160788242

IUPAC4-[1-(cyclopropylmethyl)pyrazol-3-yl]benzonitrile;[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine;4-(1H-pyrazol-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccn(CC3CC3)n2)cc1.N#Cc1ccc(-c2ccn[nH]2)cc1.NCc1ccc(-c2ccn(CC3CC3)n2)cc1
InChIInChI=1S/C14H17N3.C14H13N3.C10H7N3/c2*15-9-11-3-5-13(6-4-11)14-7-8-17(16-14)10-12-1-2-12;11-7-8-1-3-9(4-2-8)10-5-6-12-13-10/h3-8,12H,1-2,9-10,15H2;3-8,12H,1-2,10H2;1-6H,(H,12,13)
InChIKeySBMNHPUVKZKYSK-UHFFFAOYSA-N
MW619.78 g/mol
LogP7.20
Rot. Bonds8

About 4-[1-(cyclopropylmethyl)pyrazol-3-yl]benzonitrile;[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine;4-(1H-pyrazol-5-yl)benzonitrile

4-[1-(cyclopropylmethyl)pyrazol-3-yl]benzonitrile;[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine;4-(1H-pyrazol-5-yl)benzonitrile (PubChem CID 160788242) has the molecular formula C38H37N9 and a molecular weight of 619.78 g/mol. Its IUPAC name is 4-[1-(cyclopropylmethyl)pyrazol-3-yl]benzonitrile;[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine;4-(1H-pyrazol-5-yl)benzonitrile.

Molecular Properties

Compound Name4-[1-(cyclopropylmethyl)pyrazol-3-yl]benzonitrile;[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine;4-(1H-pyrazol-5-yl)benzonitrile
PubChem CID160788242
Molecular FormulaC38H37N9
Molecular Weight619.78 g/mol
Exact Mass619.32
IUPAC Name4-[1-(cyclopropylmethyl)pyrazol-3-yl]benzonitrile;[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine;4-(1H-pyrazol-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccn(CC3CC3)n2)cc1.N#Cc1ccc(-c2ccn[nH]2)cc1.NCc1ccc(-c2ccn(CC3CC3)n2)cc1
InChIInChI=1S/C14H17N3.C14H13N3.C10H7N3/c2*15-9-11-3-5-13(6-4-11)14-7-8-17(16-14)10-12-1-2-12;11-7-8-1-3-9(4-2-8)10-5-6-12-13-10/h3-8,12H,1-2,9-10,15H2;3-8,12H,1-2,10H2;1-6H,(H,12,13)
InChIKeySBMNHPUVKZKYSK-UHFFFAOYSA-N
XLogP7.20
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.78
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclopropylmethyl)pyrazol-3-yl]benzonitrile;[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine;4-(1H-pyrazol-5-yl)benzonitrile?
The IUPAC name of 4-[1-(cyclopropylmethyl)pyrazol-3-yl]benzonitrile;[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine;4-(1H-pyrazol-5-yl)benzonitrile (CID 160788242) is 4-[1-(cyclopropylmethyl)pyrazol-3-yl]benzonitrile;[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine;4-(1H-pyrazol-5-yl)benzonitrile.
What is the SMILES notation for 4-[1-(cyclopropylmethyl)pyrazol-3-yl]benzonitrile;[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine;4-(1H-pyrazol-5-yl)benzonitrile?
The canonical SMILES for 4-[1-(cyclopropylmethyl)pyrazol-3-yl]benzonitrile;[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine;4-(1H-pyrazol-5-yl)benzonitrile is N#Cc1ccc(-c2ccn(CC3CC3)n2)cc1.N#Cc1ccc(-c2ccn[nH]2)cc1.NCc1ccc(-c2ccn(CC3CC3)n2)cc1.
What is the InChIKey of 4-[1-(cyclopropylmethyl)pyrazol-3-yl]benzonitrile;[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine;4-(1H-pyrazol-5-yl)benzonitrile?
The InChIKey is SBMNHPUVKZKYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3.C14H13N3.C10H7N3/c2*15-9-11-3-5-13(6-4-11)14-7-8-17(16-14)10-12-1-2-12;11-7-8-1-3-9(4-2-8)10-5-6-12-13-10/h3-8,12H,1-2,9-10,15H2;3-8,12H,1-2,10H2;1-6H,(H,12,13).
What are the key properties of 4-[1-(cyclopropylmethyl)pyrazol-3-yl]benzonitrile;[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine;4-(1H-pyrazol-5-yl)benzonitrile?
4-[1-(cyclopropylmethyl)pyrazol-3-yl]benzonitrile;[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine;4-(1H-pyrazol-5-yl)benzonitrile has a molecular weight of 619.78 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropylmethyl)pyrazol-3-yl]benzonitrile;[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine;4-(1H-pyrazol-5-yl)benzonitrile is sourced from PubChem (CID 160788242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).