1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea

C23H18Cl2FN5O — CID 42873178

IUPAC1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESNc1c(NC(=O)NCc2ccc(F)cc2)c(-c2ccc(Cl)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl2FN5O/c24-16-5-3-15(4-6-16)20-21(22(27)31(30-20)19-11-7-17(25)8-12-19)29-23(32)28-13-14-1-9-18(26)10-2-14/h1-12H,13,27H2,(H2,28,29,32)
InChIKeyYJGHDTARJBRQJK-UHFFFAOYSA-N
MW470.34 g/mol
LogP5.89
Rot. Bonds5

About 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea

1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 42873178) has the molecular formula C23H18Cl2FN5O and a molecular weight of 470.34 g/mol. Its IUPAC name is 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID42873178
Molecular FormulaC23H18Cl2FN5O
Molecular Weight470.34 g/mol
Exact Mass469.09
IUPAC Name1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESNc1c(NC(=O)NCc2ccc(F)cc2)c(-c2ccc(Cl)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl2FN5O/c24-16-5-3-15(4-6-16)20-21(22(27)31(30-20)19-11-7-17(25)8-12-19)29-23(32)28-13-14-1-9-18(26)10-2-14/h1-12H,13,27H2,(H2,28,29,32)
InChIKeyYJGHDTARJBRQJK-UHFFFAOYSA-N
XLogP5.89
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea
CID 42685008
phenyl N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]carbamate
CID 42684862
1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-(2-phenoxyethyl)urea
CID 42685093
N-[5-amino-3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-4-phenylpiperazine-1-carboxamide
CID 42685121
1-[(4-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 46555601
1-(5-amino-1,3-ditert-butylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea
CID 42684878
phenyl N-[5-amino-3-(4-chlorophenyl)-1-(2,5-difluorophenyl)pyrazol-4-yl]carbamate
CID 42684864
N-[(4-chlorophenyl)methyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 7465914
[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl 2-[(4-chlorophenyl)methylcarbamoylamino]acetate
CID 154807007
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46162316
1-[5-amino-1-(2,5-difluorophenyl)-3-phenylpyrazol-4-yl]-3-[3-(dimethylamino)propyl]urea
CID 42873167
2-[(4R)-3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 99686351

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea (CID 42873178) is 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea is Nc1c(NC(=O)NCc2ccc(F)cc2)c(-c2ccc(Cl)cc2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is YJGHDTARJBRQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN5O/c24-16-5-3-15(4-6-16)20-21(22(27)31(30-20)19-11-7-17(25)8-12-19)29-23(32)28-13-14-1-9-18(26)10-2-14/h1-12H,13,27H2,(H2,28,29,32).
What are the key properties of 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea?
1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 470.34 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1,3-bis(4-chlorophenyl)pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 42873178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).