3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid

C17H16BrN5O3 — CID 19471227

IUPAC3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)cn1
InChIInChI=1S/C17H16BrN5O3/c18-14-3-1-12(2-4-14)9-23-11-15(8-20-23)21-17(26)13-7-19-22(10-13)6-5-16(24)25/h1-4,7-8,10-11H,5-6,9H2,(H,21,26)(H,24,25)
InChIKeyWOTMBQNYFZWESL-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.62
Rot. Bonds7

About 3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid

3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19471227) has the molecular formula C17H16BrN5O3 and a molecular weight of 418.25 g/mol. Its IUPAC name is 3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19471227
Molecular FormulaC17H16BrN5O3
Molecular Weight418.25 g/mol
Exact Mass417.04
IUPAC Name3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)cn1
InChIInChI=1S/C17H16BrN5O3/c18-14-3-1-12(2-4-14)9-23-11-15(8-20-23)21-17(26)13-7-19-22(10-13)6-5-16(24)25/h1-4,7-8,10-11H,5-6,9H2,(H,21,26)(H,24,25)
InChIKeyWOTMBQNYFZWESL-UHFFFAOYSA-N
XLogP2.62
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471099
3-[4-[[1-(methoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471366
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-cyanobenzamide
CID 35277892
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19403933
N-(1-benzylpyrazol-4-yl)-1-ethylpyrazole-4-carboxamide
CID 19395795
3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471125
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19403924
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19403856
3-[3-[(1-benzylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506527
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-cyanobenzamide
CID 19404043
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
CID 19403842
3-[4-[(4-propan-2-ylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471152

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19471227) is 3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(C(=O)Nc2cnn(Cc3ccc(Br)cc3)c2)cn1.
What is the InChIKey of 3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is WOTMBQNYFZWESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O3/c18-14-3-1-12(2-4-14)9-23-11-15(8-20-23)21-17(26)13-7-19-22(10-13)6-5-16(24)25/h1-4,7-8,10-11H,5-6,9H2,(H,21,26)(H,24,25).
What are the key properties of 3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 418.25 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[(4-bromophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19471227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).