[4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone

C18H17ClN4O — CID 135523954

IUPAC[4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)N1CCCC1
InChIInChI=1S/C18H17ClN4O/c19-14-5-3-4-12(8-14)15-11-21-22-17(15)13-9-16(20-10-13)18(24)23-6-1-2-7-23/h3-5,8-11,20H,1-2,6-7H2,(H,21,22)
InChIKeyJVFFNJBBYLKYSH-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.96
Rot. Bonds3

About [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 135523954) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID135523954
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name[4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)N1CCCC1
InChIInChI=1S/C18H17ClN4O/c19-14-5-3-4-12(8-14)15-11-21-22-17(15)13-9-16(20-10-13)18(24)23-6-1-2-7-23/h3-5,8-11,20H,1-2,6-7H2,(H,21,22)
InChIKeyJVFFNJBBYLKYSH-UHFFFAOYSA-N
XLogP3.96
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 135523954) is [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)N1CCCC1.
What is the InChIKey of [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JVFFNJBBYLKYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c19-14-5-3-4-12(8-14)15-11-21-22-17(15)13-9-16(20-10-13)18(24)23-6-1-2-7-23/h3-5,8-11,20H,1-2,6-7H2,(H,21,22).
What are the key properties of [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 340.81 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 135523954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).