1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(3,4-dimethoxyphenyl)methyl]urea

C20H21BrN4O3 — CID 18615997

IUPAC1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cccc(-c3nn(C)cc3Br)c2)cc1OC
InChIInChI=1S/C20H21BrN4O3/c1-25-12-16(21)19(24-25)14-5-4-6-15(10-14)23-20(26)22-11-13-7-8-17(27-2)18(9-13)28-3/h4-10,12H,11H2,1-3H3,(H2,22,23,26)
InChIKeyNANKVLGMAXBPCV-UHFFFAOYSA-N
MW445.32 g/mol
LogP4.19
Rot. Bonds6

About 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(3,4-dimethoxyphenyl)methyl]urea

1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 18615997) has the molecular formula C20H21BrN4O3 and a molecular weight of 445.32 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
PubChem CID18615997
Molecular FormulaC20H21BrN4O3
Molecular Weight445.32 g/mol
Exact Mass444.08
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cccc(-c3nn(C)cc3Br)c2)cc1OC
InChIInChI=1S/C20H21BrN4O3/c1-25-12-16(21)19(24-25)14-5-4-6-15(10-14)23-20(26)22-11-13-7-8-17(27-2)18(9-13)28-3/h4-10,12H,11H2,1-3H3,(H2,22,23,26)
InChIKeyNANKVLGMAXBPCV-UHFFFAOYSA-N
XLogP4.19
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 38167581
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea
CID 60545843
1-(3-aminooxyphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 142259759
1-[(4-bromophenyl)methyl]-3-(3,4-dimethoxyphenyl)urea
CID 108866298
1-[(3,4-dimethoxyphenyl)methyl]-3-naphthalen-2-ylurea
CID 38167516
1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 142269407
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 38268450
1-(4-amino-3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896754
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 38169678
2-[3-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 118795841
2-[4-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]-N-methylacetamide
CID 38216970
N'-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]propanediamide
CID 108949928

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(3,4-dimethoxyphenyl)methyl]urea (CID 18615997) is 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(3,4-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(3,4-dimethoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2cccc(-c3nn(C)cc3Br)c2)cc1OC.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The InChIKey is NANKVLGMAXBPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3/c1-25-12-16(21)19(24-25)14-5-4-6-15(10-14)23-20(26)22-11-13-7-8-17(27-2)18(9-13)28-3/h4-10,12H,11H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 445.32 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 18615997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).