1-benzyl-3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

C27H34ClN5O — CID 126711451

IUPAC1-benzyl-3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C27H34ClN5O/c1-3-7-21(2)31-17-14-24(15-18-31)32(20-22-8-5-4-6-9-22)27(34)29-26-16-19-33(30-26)25-12-10-23(28)11-13-25/h4-6,8-13,16,19,21,24H,3,7,14-15,17-18,20H2,1-2H3,(H,29,30,34)
InChIKeyKXRUMXALWQIFGI-UHFFFAOYSA-N
MW480.06 g/mol
LogP6.21
Rot. Bonds8

About 1-benzyl-3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711451) has the molecular formula C27H34ClN5O and a molecular weight of 480.06 g/mol. Its IUPAC name is 1-benzyl-3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711451
Molecular FormulaC27H34ClN5O
Molecular Weight480.06 g/mol
Exact Mass479.25
IUPAC Name1-benzyl-3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C27H34ClN5O/c1-3-7-21(2)31-17-14-24(15-18-31)32(20-22-8-5-4-6-9-22)27(34)29-26-16-19-33(30-26)25-12-10-23(28)11-13-25/h4-6,8-13,16,19,21,24H,3,7,14-15,17-18,20H2,1-2H3,(H,29,30,34)
InChIKeyKXRUMXALWQIFGI-UHFFFAOYSA-N
XLogP6.21
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.06
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-N'-(1-methyl-1H-pyrazol-5-yl)urea
CID 2808768
N-(4-chlorophenyl)-N'-(1-methyl-1H-pyrazol-3-yl)urea
CID 2807713
N-(2,4-dichlorophenyl)-3-(dimethylamino)-4-phenyl-1H-pyrazole-1-carboxamide
CID 1473146
N'-(4-chlorophenyl)-N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)urea
CID 2800079
1-(1-(3-(2-aminoethyl)phenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 21867288
1-(3-tert-butyl-1-m-tolyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 44473625
[4-[2-(4-Chlorophenyl)pyrazol-3-yl]-2-pyridinyl]urea
CID 69675755
4-(4-Chlorophenyl)-3-methyl-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 3956519
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)-1-methylurea
CID 10937832
N-{1-[1-(4-chlorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide
CID 24790157
1-(1-Benzyl-3-propan-2-ylpyrazol-5-yl)-3-(3-chlorophenyl)urea
CID 71813146
1-[1-Benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 118715836

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-benzyl-3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711451) is 1-benzyl-3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 1-benzyl-3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is KXRUMXALWQIFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O/c1-3-7-21(2)31-17-14-24(15-18-31)32(20-22-8-5-4-6-9-22)27(34)29-26-16-19-33(30-26)25-12-10-23(28)11-13-25/h4-6,8-13,16,19,21,24H,3,7,14-15,17-18,20H2,1-2H3,(H,29,30,34).
What are the key properties of 1-benzyl-3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?
1-benzyl-3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 480.06 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-(4-chlorophenyl)pyrazol-3-yl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).