[1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C27H38N4O — CID 42393969

IUPAC[1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCn1cc(CN2CCC(C(=O)N3CCCC3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1
InChIInChI=1S/C27H38N4O/c1-29-19-25(20-30-17-13-24(14-18-30)27(32)31-15-5-6-16-31)26(28-29)23-11-9-22(10-12-23)21-7-3-2-4-8-21/h9-12,19,21,24H,2-8,13-18,20H2,1H3
InChIKeySBGSYJZYBLTWPU-UHFFFAOYSA-N
MW434.63 g/mol
LogP4.97
Rot. Bonds5

About [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 42393969) has the molecular formula C27H38N4O and a molecular weight of 434.63 g/mol. Its IUPAC name is [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID42393969
Molecular FormulaC27H38N4O
Molecular Weight434.63 g/mol
Exact Mass434.30
IUPAC Name[1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCn1cc(CN2CCC(C(=O)N3CCCC3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1
InChIInChI=1S/C27H38N4O/c1-29-19-25(20-30-17-13-24(14-18-30)27(32)31-15-5-6-16-31)26(28-29)23-11-9-22(10-12-23)21-7-3-2-4-8-21/h9-12,19,21,24H,2-8,13-18,20H2,1H3
InChIKeySBGSYJZYBLTWPU-UHFFFAOYSA-N
XLogP4.97
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 42393969) is [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is Cn1cc(CN2CCC(C(=O)N3CCCC3)CC2)c(-c2ccc(C3CCCCC3)cc2)n1.
What is the InChIKey of [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SBGSYJZYBLTWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O/c1-29-19-25(20-30-17-13-24(14-18-30)27(32)31-15-5-6-16-31)26(28-29)23-11-9-22(10-12-23)21-7-3-2-4-8-21/h9-12,19,21,24H,2-8,13-18,20H2,1H3.
What are the key properties of [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 434.63 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42393969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).