2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid

C17H16ClN5O3 — CID 19504401

IUPAC2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc(C(=O)Nc2ccc(Cn3cc(Cl)cn3)cc2)n1
InChIInChI=1S/C17H16ClN5O3/c1-11(17(25)26)23-7-6-15(21-23)16(24)20-14-4-2-12(3-5-14)9-22-10-13(18)8-19-22/h2-8,10-11H,9H2,1H3,(H,20,24)(H,25,26)
InChIKeyKXWASSJETAHNFV-UHFFFAOYSA-N
MW373.80 g/mol
LogP2.68
Rot. Bonds6

About 2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid

2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504401) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is 2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19504401
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1ccc(C(=O)Nc2ccc(Cn3cc(Cl)cn3)cc2)n1
InChIInChI=1S/C17H16ClN5O3/c1-11(17(25)26)23-7-6-15(21-23)16(24)20-14-4-2-12(3-5-14)9-22-10-13(18)8-19-22/h2-8,10-11H,9H2,1H3,(H,20,24)(H,25,26)
InChIKeyKXWASSJETAHNFV-UHFFFAOYSA-N
XLogP2.68
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504318
1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506189
2-[3-[(4-phenylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504136
2-[3-(propylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19623448
2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504250
2-[3-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19623498
2-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504057
2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504125
2-[[2-[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224298
2-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504039
2-[3-(methylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19623442
N-[4-[2-(4-chloropyrazol-1-yl)butanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19549344

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19504401) is 2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1ccc(C(=O)Nc2ccc(Cn3cc(Cl)cn3)cc2)n1.
What is the InChIKey of 2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is KXWASSJETAHNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c1-11(17(25)26)23-7-6-15(21-23)16(24)20-14-4-2-12(3-5-14)9-22-10-13(18)8-19-22/h2-8,10-11H,9H2,1H3,(H,20,24)(H,25,26).
What are the key properties of 2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 373.80 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).