1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea

C19H19BrN4O3 — CID 35277983

IUPAC1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea
SMILESCOc1ccc(OC)c(NC(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)c1
InChIInChI=1S/C19H19BrN4O3/c1-26-16-7-8-18(27-2)17(9-16)23-19(25)22-15-10-21-24(12-15)11-13-3-5-14(20)6-4-13/h3-10,12H,11H2,1-2H3,(H2,22,23,25)
InChIKeyNGBIIUJCEUKAKF-UHFFFAOYSA-N
MW431.29 g/mol
LogP4.36
Rot. Bonds6

About 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea

1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea (PubChem CID 35277983) has the molecular formula C19H19BrN4O3 and a molecular weight of 431.29 g/mol. Its IUPAC name is 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea
PubChem CID35277983
Molecular FormulaC19H19BrN4O3
Molecular Weight431.29 g/mol
Exact Mass430.06
IUPAC Name1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea
SMILESCOc1ccc(OC)c(NC(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)c1
InChIInChI=1S/C19H19BrN4O3/c1-26-16-7-8-18(27-2)17(9-16)23-19(25)22-15-10-21-24(12-15)11-13-3-5-14(20)6-4-13/h3-10,12H,11H2,1-2H3,(H2,22,23,25)
InChIKeyNGBIIUJCEUKAKF-UHFFFAOYSA-N
XLogP4.36
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]urea
CID 40715877
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19403933
1-(2,5-dimethoxyphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17174383
1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(2-methylphenyl)urea
CID 17284912
1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylurea
CID 19447912
4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoylamino]butanoic acid
CID 122022440
2-(4-methoxyphenyl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]acetamide
CID 35521443
1-(4-bromo-3-chlorophenyl)-3-(2,5-dimethoxyphenyl)urea
CID 2956360
1-(3-chloro-4-methylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]urea
CID 2956043
2-(4-aminopyrazol-1-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 43445334
N-(1-benzylpyrazol-4-yl)-2-(4-bromophenoxy)acetamide
CID 55947961
1-[(4-bromophenoxy)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19272431

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea?
The IUPAC name of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea (CID 35277983) is 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea?
The canonical SMILES for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea is COc1ccc(OC)c(NC(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)c1.
What is the InChIKey of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea?
The InChIKey is NGBIIUJCEUKAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3/c1-26-16-7-8-18(27-2)17(9-16)23-19(25)22-15-10-21-24(12-15)11-13-3-5-14(20)6-4-13/h3-10,12H,11H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea?
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea has a molecular weight of 431.29 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(2,5-dimethoxyphenyl)urea is sourced from PubChem (CID 35277983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).