2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid

C16H16N6O3 — CID 126425392

IUPAC2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid
SMILESC[C@@H](NC(=O)c1cnn(-c2ccccc2)c1)c1n[nH]c(CC(=O)O)n1
InChIInChI=1S/C16H16N6O3/c1-10(15-19-13(20-21-15)7-14(23)24)18-16(25)11-8-17-22(9-11)12-5-3-2-4-6-12/h2-6,8-10H,7H2,1H3,(H,18,25)(H,23,24)(H,19,20,21)/t10-/m1/s1
InChIKeyOZIOTWOQJKSBHM-SNVBAGLBSA-N
MW340.34 g/mol
LogP1.11
Rot. Bonds6

About 2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid

2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid (PubChem CID 126425392) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid
PubChem CID126425392
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid
SMILESC[C@@H](NC(=O)c1cnn(-c2ccccc2)c1)c1n[nH]c(CC(=O)O)n1
InChIInChI=1S/C16H16N6O3/c1-10(15-19-13(20-21-15)7-14(23)24)18-16(25)11-8-17-22(9-11)12-5-3-2-4-6-12/h2-6,8-10H,7H2,1H3,(H,18,25)(H,23,24)(H,19,20,21)/t10-/m1/s1
InChIKeyOZIOTWOQJKSBHM-SNVBAGLBSA-N
XLogP1.11
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid with MolForge

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Related Compounds

1-phenyl-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide
CID 27660239
1-phenyl-N-[(1S)-1-pyridin-4-ylethyl]pyrazole-4-carboxamide
CID 25343900
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 92538494
N-(1-chlorobutan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 114294313
N-[(2S)-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide
CID 83030878
N-[1-(3-bromophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 46582044
N-[1-(4-fluorophenyl)-2-methylpropyl]-1-phenylpyrazole-4-carboxamide
CID 24625573
N-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]-1-phenylpyrazole-4-carboxamide
CID 51646823
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 55808093
2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 43144160
N-(2-amino-3-hydroxybutyl)-1-phenylpyrazole-4-carboxamide
CID 64541460
N-[(1R)-1-(4-methoxyphenyl)propyl]-1-phenylpyrazole-4-carboxamide
CID 27853835

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid (CID 126425392) is 2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid is C[C@@H](NC(=O)c1cnn(-c2ccccc2)c1)c1n[nH]c(CC(=O)O)n1.
What is the InChIKey of 2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid?
The InChIKey is OZIOTWOQJKSBHM-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-10(15-19-13(20-21-15)7-14(23)24)18-16(25)11-8-17-22(9-11)12-5-3-2-4-6-12/h2-6,8-10H,7H2,1H3,(H,18,25)(H,23,24)(H,19,20,21)/t10-/m1/s1.
What are the key properties of 2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid?
2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid has a molecular weight of 340.34 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-[(1-phenylpyrazole-4-carbonyl)amino]ethyl]-1H-1,2,4-triazol-5-yl]acetic acid is sourced from PubChem (CID 126425392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).