N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide

C22H31ClN4O — CID 25376126

IUPACN-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)n1cc(C(=O)N(C)C[C@H]2CCCN(CCc3ccc(Cl)cc3)C2)cn1
InChIInChI=1S/C22H31ClN4O/c1-17(2)27-16-20(13-24-27)22(28)25(3)14-19-5-4-11-26(15-19)12-10-18-6-8-21(23)9-7-18/h6-9,13,16-17,19H,4-5,10-12,14-15H2,1-3H3/t19-/m1/s1
InChIKeyIDQSBAHMYUZLJS-LJQANCHMSA-N
MW402.97 g/mol
LogP4.14
Rot. Bonds7

About N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide

N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide (PubChem CID 25376126) has the molecular formula C22H31ClN4O and a molecular weight of 402.97 g/mol. Its IUPAC name is N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
PubChem CID25376126
Molecular FormulaC22H31ClN4O
Molecular Weight402.97 g/mol
Exact Mass402.22
IUPAC NameN-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)n1cc(C(=O)N(C)C[C@H]2CCCN(CCc3ccc(Cl)cc3)C2)cn1
InChIInChI=1S/C22H31ClN4O/c1-17(2)27-16-20(13-24-27)22(28)25(3)14-19-5-4-11-26(15-19)12-10-18-6-8-21(23)9-7-18/h6-9,13,16-17,19H,4-5,10-12,14-15H2,1-3H3/t19-/m1/s1
InChIKeyIDQSBAHMYUZLJS-LJQANCHMSA-N
XLogP4.14
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N,6-dimethylpyridine-3-carboxamide
CID 45240100
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-4-fluoro-N-methylbenzamide
CID 45179371
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylfuran-3-carboxamide
CID 24817190
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethylpyrazine-2-carboxamide
CID 45220091
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylcyclohexanecarboxamide
CID 45237912
N-[[(3R)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-6-oxo-1H-pyridine-2-carboxamide
CID 97275485
N-[[(3R)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-3-(1H-pyrazol-4-yl)propanamide
CID 25478709
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 45245761
N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-2-phenoxyacetamide
CID 42191738
4-chloro-N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 97270147
N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 42564848
1-[(3R)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
CID 42100663

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide (CID 25376126) is N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide is CC(C)n1cc(C(=O)N(C)C[C@H]2CCCN(CCc3ccc(Cl)cc3)C2)cn1.
What is the InChIKey of N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is IDQSBAHMYUZLJS-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31ClN4O/c1-17(2)27-16-20(13-24-27)22(28)25(3)14-19-5-4-11-26(15-19)12-10-18-6-8-21(23)9-7-18/h6-9,13,16-17,19H,4-5,10-12,14-15H2,1-3H3/t19-/m1/s1.
What are the key properties of N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide?
N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 402.97 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 25376126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).