[3-[4-(4-chlorophenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

C23H25ClN4O — CID 121279759

IUPAC[3-[4-(4-chlorophenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(-c2ccc(Cl)cc2)cc(C2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)n1
InChIInChI=1S/C23H25ClN4O/c1-14(2)20-12-22(27-26-20)23(29)28-9-8-17(13-28)21-11-18(10-15(3)25-21)16-4-6-19(24)7-5-16/h4-7,10-12,14,17H,8-9,13H2,1-3H3,(H,26,27)
InChIKeyPSJNUJQXRJBICQ-UHFFFAOYSA-N
MW408.93 g/mol
LogP5.19
Rot. Bonds4

About [3-[4-(4-chlorophenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

[3-[4-(4-chlorophenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 121279759) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID121279759
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name[3-[4-(4-chlorophenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(-c2ccc(Cl)cc2)cc(C2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)n1
InChIInChI=1S/C23H25ClN4O/c1-14(2)20-12-22(27-26-20)23(29)28-9-8-17(13-28)21-11-18(10-15(3)25-21)16-4-6-19(24)7-5-16/h4-7,10-12,14,17H,8-9,13H2,1-3H3,(H,26,27)
InChIKeyPSJNUJQXRJBICQ-UHFFFAOYSA-N
XLogP5.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chlorophenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-[4-(4-chlorophenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 121279759) is [3-[4-(4-chlorophenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-[4-(4-chlorophenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-[4-(4-chlorophenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is Cc1cc(-c2ccc(Cl)cc2)cc(C2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)n1.
What is the InChIKey of [3-[4-(4-chlorophenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is PSJNUJQXRJBICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O/c1-14(2)20-12-22(27-26-20)23(29)28-9-8-17(13-28)21-11-18(10-15(3)25-21)16-4-6-19(24)7-5-16/h4-7,10-12,14,17H,8-9,13H2,1-3H3,(H,26,27).
What are the key properties of [3-[4-(4-chlorophenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[3-[4-(4-chlorophenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 408.93 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chlorophenyl)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 121279759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).