[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone

C21H21N3O — CID 29200834

IUPAC[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-n2cc(C(=O)N3CCCC3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H21N3O/c1-16-9-11-18(12-10-16)24-15-19(21(25)23-13-5-6-14-23)20(22-24)17-7-3-2-4-8-17/h2-4,7-12,15H,5-6,13-14H2,1H3
InChIKeyKDVMTCWAUGIXMC-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.08
Rot. Bonds3

About [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone

[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 29200834) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID29200834
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-n2cc(C(=O)N3CCCC3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H21N3O/c1-16-9-11-18(12-10-16)24-15-19(21(25)23-13-5-6-14-23)20(22-24)17-7-3-2-4-8-17/h2-4,7-12,15H,5-6,13-14H2,1H3
InChIKeyKDVMTCWAUGIXMC-UHFFFAOYSA-N
XLogP4.08
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone (CID 29200834) is [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(-n2cc(C(=O)N3CCCC3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is KDVMTCWAUGIXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-16-9-11-18(12-10-16)24-15-19(21(25)23-13-5-6-14-23)20(22-24)17-7-3-2-4-8-17/h2-4,7-12,15H,5-6,13-14H2,1H3.
What are the key properties of [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone?
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 331.42 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 29200834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).