1-(2-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea

C22H23ClFN5O — CID 42305157

IUPAC1-(2-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea
SMILESO=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23ClFN5O/c23-19-3-1-2-4-20(19)26-22(30)27-21-9-12-25-29(21)18-10-13-28(14-11-18)15-16-5-7-17(24)8-6-16/h1-9,12,18H,10-11,13-15H2,(H2,26,27,30)
InChIKeyKKQUCVNADUKOBY-UHFFFAOYSA-N
MW427.91 g/mol
LogP5.16
Rot. Bonds5

About 1-(2-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea

1-(2-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea (PubChem CID 42305157) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea
PubChem CID42305157
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC Name1-(2-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea
SMILESO=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23ClFN5O/c23-19-3-1-2-4-20(19)26-22(30)27-21-9-12-25-29(21)18-10-13-28(14-11-18)15-16-5-7-17(24)8-6-16/h1-9,12,18H,10-11,13-15H2,(H2,26,27,30)
InChIKeyKKQUCVNADUKOBY-UHFFFAOYSA-N
XLogP5.16
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.91
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dichlorophenyl)-3-(dimethylamino)-4-phenyl-1H-pyrazole-1-carboxamide
CID 1473146
7-Amino-4-[(3-chlorophenyl)methyl]-10-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
CID 44218166
[7-(3-Chlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450037
[7-(4-Chlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135843975
1-[4-bromo-1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 1297962
N-{1-[1-(4-chlorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide
CID 24790157
1-(1-Benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea
CID 71812974
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-(3-chloro-4-fluorophenyl)urea
CID 118715832
1-[1-Benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-chlorophenyl)urea
CID 118715833
1-[1-Benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 118715836
N-[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]-N'-phenylurea
CID 2813987

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea (CID 42305157) is 1-(2-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea is O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea?
The InChIKey is KKQUCVNADUKOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c23-19-3-1-2-4-20(19)26-22(30)27-21-9-12-25-29(21)18-10-13-28(14-11-18)15-16-5-7-17(24)8-6-16/h1-9,12,18H,10-11,13-15H2,(H2,26,27,30).
What are the key properties of 1-(2-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea?
1-(2-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea has a molecular weight of 427.91 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 42305157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).