1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-bromophenyl)urea

C21H21BrN4O — CID 118715834

IUPAC1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-bromophenyl)urea
SMILESCC1CC1c1cc(NC(=O)Nc2cccc(Br)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H21BrN4O/c1-14-10-18(14)19-12-20(26(25-19)13-15-6-3-2-4-7-15)24-21(27)23-17-9-5-8-16(22)11-17/h2-9,11-12,14,18H,10,13H2,1H3,(H2,23,24,27)
InChIKeyAVCIPJHPZQGUJB-UHFFFAOYSA-N
MW425.33 g/mol
LogP5.46
Rot. Bonds5

About 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-bromophenyl)urea

1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-bromophenyl)urea (PubChem CID 118715834) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-bromophenyl)urea.

Molecular Properties

Compound Name1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-bromophenyl)urea
PubChem CID118715834
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-bromophenyl)urea
SMILESCC1CC1c1cc(NC(=O)Nc2cccc(Br)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H21BrN4O/c1-14-10-18(14)19-12-20(26(25-19)13-15-6-3-2-4-7-15)24-21(27)23-17-9-5-8-16(22)11-17/h2-9,11-12,14,18H,10,13H2,1H3,(H2,23,24,27)
InChIKeyAVCIPJHPZQGUJB-UHFFFAOYSA-N
XLogP5.46
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-bromophenyl)urea?
The IUPAC name of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-bromophenyl)urea (CID 118715834) is 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-bromophenyl)urea.
What is the SMILES notation for 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-bromophenyl)urea?
The canonical SMILES for 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-bromophenyl)urea is CC1CC1c1cc(NC(=O)Nc2cccc(Br)c2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-bromophenyl)urea?
The InChIKey is AVCIPJHPZQGUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O/c1-14-10-18(14)19-12-20(26(25-19)13-15-6-3-2-4-7-15)24-21(27)23-17-9-5-8-16(22)11-17/h2-9,11-12,14,18H,10,13H2,1H3,(H2,23,24,27).
What are the key properties of 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-bromophenyl)urea?
1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-bromophenyl)urea has a molecular weight of 425.33 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(3-bromophenyl)urea is sourced from PubChem (CID 118715834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).