1-[5-amino-1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-3-butan-2-ylurea

C21H24ClN5O2 — CID 42685199

IUPAC1-[5-amino-1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-3-butan-2-ylurea
SMILESCCC(C)NC(=O)Nc1c(-c2ccc(OC)cc2)nn(-c2ccccc2Cl)c1N
InChIInChI=1S/C21H24ClN5O2/c1-4-13(2)24-21(28)25-19-18(14-9-11-15(29-3)12-10-14)26-27(20(19)23)17-8-6-5-7-16(17)22/h5-13H,4,23H2,1-3H3,(H2,24,25,28)
InChIKeyNDUUXQGPUVYOBD-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.70
Rot. Bonds6

About 1-[5-amino-1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-3-butan-2-ylurea

1-[5-amino-1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-3-butan-2-ylurea (PubChem CID 42685199) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 1-[5-amino-1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-3-butan-2-ylurea.

Molecular Properties

Compound Name1-[5-amino-1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-3-butan-2-ylurea
PubChem CID42685199
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name1-[5-amino-1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-3-butan-2-ylurea
SMILESCCC(C)NC(=O)Nc1c(-c2ccc(OC)cc2)nn(-c2ccccc2Cl)c1N
InChIInChI=1S/C21H24ClN5O2/c1-4-13(2)24-21(28)25-19-18(14-9-11-15(29-3)12-10-14)26-27(20(19)23)17-8-6-5-7-16(17)22/h5-13H,4,23H2,1-3H3,(H2,24,25,28)
InChIKeyNDUUXQGPUVYOBD-UHFFFAOYSA-N
XLogP4.70
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(2S)-butan-2-yl]urea
CID 93003331
1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-propan-2-ylurea
CID 42685210
1-[5-amino-3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(cyclopropylmethyl)urea
CID 42685255
1-[(2S)-butan-2-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 29057295
N-butan-2-yl-3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 42759382
1-[(2R)-butan-2-yl]-3-[[2-(4-methoxyphenyl)-3-pyridinyl]methyl]urea
CID 95096708
N-[(2R)-butan-2-yl]-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 1053631
N-butan-2-yl-1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3943939
N-[(2S)-butan-2-yl]-1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazole-5-carboxamide
CID 7218983
1-[5-amino-3-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-(2-phenoxyethyl)urea
CID 42685232
1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea
CID 130268599
1-(2-chlorophenyl)-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 42758609

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-3-butan-2-ylurea?
The IUPAC name of 1-[5-amino-1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-3-butan-2-ylurea (CID 42685199) is 1-[5-amino-1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-3-butan-2-ylurea.
What is the SMILES notation for 1-[5-amino-1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-3-butan-2-ylurea?
The canonical SMILES for 1-[5-amino-1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-3-butan-2-ylurea is CCC(C)NC(=O)Nc1c(-c2ccc(OC)cc2)nn(-c2ccccc2Cl)c1N.
What is the InChIKey of 1-[5-amino-1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-3-butan-2-ylurea?
The InChIKey is NDUUXQGPUVYOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-4-13(2)24-21(28)25-19-18(14-9-11-15(29-3)12-10-14)26-27(20(19)23)17-8-6-5-7-16(17)22/h5-13H,4,23H2,1-3H3,(H2,24,25,28).
What are the key properties of 1-[5-amino-1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-3-butan-2-ylurea?
1-[5-amino-1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-3-butan-2-ylurea has a molecular weight of 413.91 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-3-butan-2-ylurea is sourced from PubChem (CID 42685199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).