4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine

C24H29ClN4 — CID 110262687

IUPAC4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine
SMILESCCn1ncc(CN2CCCC2c2cc(Cc3ccc(Cl)cc3)cc(C)n2)c1C
InChIInChI=1S/C24H29ClN4/c1-4-29-18(3)21(15-26-29)16-28-11-5-6-24(28)23-14-20(12-17(2)27-23)13-19-7-9-22(25)10-8-19/h7-10,12,14-15,24H,4-6,11,13,16H2,1-3H3
InChIKeyJKVRKDHLISRZPL-UHFFFAOYSA-N
MW408.98 g/mol
LogP5.50
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine

4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine (PubChem CID 110262687) has the molecular formula C24H29ClN4 and a molecular weight of 408.98 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine
PubChem CID110262687
Molecular FormulaC24H29ClN4
Molecular Weight408.98 g/mol
Exact Mass408.21
IUPAC Name4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine
SMILESCCn1ncc(CN2CCCC2c2cc(Cc3ccc(Cl)cc3)cc(C)n2)c1C
InChIInChI=1S/C24H29ClN4/c1-4-29-18(3)21(15-26-29)16-28-11-5-6-24(28)23-14-20(12-17(2)27-23)13-19-7-9-22(25)10-8-19/h7-10,12,14-15,24H,4-6,11,13,16H2,1-3H3
InChIKeyJKVRKDHLISRZPL-UHFFFAOYSA-N
XLogP5.50
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.98
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine (CID 110262687) is 4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine is CCn1ncc(CN2CCCC2c2cc(Cc3ccc(Cl)cc3)cc(C)n2)c1C.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine?
The InChIKey is JKVRKDHLISRZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4/c1-4-29-18(3)21(15-26-29)16-28-11-5-6-24(28)23-14-20(12-17(2)27-23)13-19-7-9-22(25)10-8-19/h7-10,12,14-15,24H,4-6,11,13,16H2,1-3H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine?
4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine has a molecular weight of 408.98 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-6-methylpyridine is sourced from PubChem (CID 110262687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).