1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one

C25H29ClN4O — CID 110268818

IUPAC1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one
SMILESCN(CCCC(=O)N1CCCC(c2[nH]ncc2-c2ccc(Cl)cc2)C1)c1ccccc1
InChIInChI=1S/C25H29ClN4O/c1-29(22-8-3-2-4-9-22)15-6-10-24(31)30-16-5-7-20(18-30)25-23(17-27-28-25)19-11-13-21(26)14-12-19/h2-4,8-9,11-14,17,20H,5-7,10,15-16,18H2,1H3,(H,27,28)
InChIKeyUXLDERHBGKTJIR-UHFFFAOYSA-N
MW436.99 g/mol
LogP5.35
Rot. Bonds7

About 1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one

1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one (PubChem CID 110268818) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is 1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one.

Molecular Properties

Compound Name1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one
PubChem CID110268818
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one
SMILESCN(CCCC(=O)N1CCCC(c2[nH]ncc2-c2ccc(Cl)cc2)C1)c1ccccc1
InChIInChI=1S/C25H29ClN4O/c1-29(22-8-3-2-4-9-22)15-6-10-24(31)30-16-5-7-20(18-30)25-23(17-27-28-25)19-11-13-21(26)14-12-19/h2-4,8-9,11-14,17,20H,5-7,10,15-16,18H2,1H3,(H,27,28)
InChIKeyUXLDERHBGKTJIR-UHFFFAOYSA-N
XLogP5.35
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 56747337
3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 110268799
1-[(2S)-2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one
CID 95840313
[(3S)-3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95840214
N-[3-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-oxopropyl]acetamide
CID 70731856
2-amino-2-methyl-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 56744023
2,4-dimethyl-5-[2-oxo-2-[(3R)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-1H-pyrimidin-6-one
CID 136693380
1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 95844950
3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine
CID 110089792
N-[2-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 95201886
1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 70756873
1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 29068330

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one?
The IUPAC name of 1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one (CID 110268818) is 1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one.
What is the SMILES notation for 1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one?
The canonical SMILES for 1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one is CN(CCCC(=O)N1CCCC(c2[nH]ncc2-c2ccc(Cl)cc2)C1)c1ccccc1.
What is the InChIKey of 1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one?
The InChIKey is UXLDERHBGKTJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-29(22-8-3-2-4-9-22)15-6-10-24(31)30-16-5-7-20(18-30)25-23(17-27-28-25)19-11-13-21(26)14-12-19/h2-4,8-9,11-14,17,20H,5-7,10,15-16,18H2,1H3,(H,27,28).
What are the key properties of 1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one?
1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one has a molecular weight of 436.99 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one is sourced from PubChem (CID 110268818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).