3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid

C16H14ClFN6O3 — CID 19471311

IUPAC3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)cn1
InChIInChI=1S/C16H14ClFN6O3/c17-13-5-12(18)2-1-10(13)7-24-9-19-16(22-24)21-15(27)11-6-20-23(8-11)4-3-14(25)26/h1-2,5-6,8-9H,3-4,7H2,(H,25,26)(H,21,22,27)
InChIKeyIGDYADFSPYDIFP-UHFFFAOYSA-N
MW392.78 g/mol
LogP2.04
Rot. Bonds7

About 3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid

3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19471311) has the molecular formula C16H14ClFN6O3 and a molecular weight of 392.78 g/mol. Its IUPAC name is 3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19471311
Molecular FormulaC16H14ClFN6O3
Molecular Weight392.78 g/mol
Exact Mass392.08
IUPAC Name3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)cn1
InChIInChI=1S/C16H14ClFN6O3/c17-13-5-12(18)2-1-10(13)7-24-9-19-16(22-24)21-15(27)11-6-20-23(8-11)4-3-14(25)26/h1-2,5-6,8-9H,3-4,7H2,(H,25,26)(H,21,22,27)
InChIKeyIGDYADFSPYDIFP-UHFFFAOYSA-N
XLogP2.04
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471400
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555597
3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471259
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzamide
CID 4867176
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-5-methylpyrazole-4-carboxamide
CID 19280841
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-4-carboxamide
CID 19474621
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 19474663
3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471125
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19507192
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472183
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 19557572
4-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475940

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19471311) is 3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(C(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)cn1.
What is the InChIKey of 3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is IGDYADFSPYDIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN6O3/c17-13-5-12(18)2-1-10(13)7-24-9-19-16(22-24)21-15(27)11-6-20-23(8-11)4-3-14(25)26/h1-2,5-6,8-9H,3-4,7H2,(H,25,26)(H,21,22,27).
What are the key properties of 3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 392.78 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19471311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).