2-[4-[[[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid

C19H22N6O4 — CID 120699002

IUPAC2-[4-[[[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)COc1cn(-c2ccccc2)nc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C19H22N6O4/c1-13(2)12-29-16-10-25(15-6-4-3-5-7-15)22-18(16)19(28)20-8-14-9-24(23-21-14)11-17(26)27/h3-7,9-10,13H,8,11-12H2,1-2H3,(H,20,28)(H,26,27)
InChIKeyDTVJMNPQTIMSGQ-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.51
Rot. Bonds9

About 2-[4-[[[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120699002) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[4-[[[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120699002
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name2-[4-[[[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCC(C)COc1cn(-c2ccccc2)nc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C19H22N6O4/c1-13(2)12-29-16-10-25(15-6-4-3-5-7-15)22-18(16)19(28)20-8-14-9-24(23-21-14)11-17(26)27/h3-7,9-10,13H,8,11-12H2,1-2H3,(H,20,28)(H,26,27)
InChIKeyDTVJMNPQTIMSGQ-UHFFFAOYSA-N
XLogP1.51
TPSA124.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[[2-[3-(2-methylpropoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698966
2-[4-[[[2-(2-methoxyethoxy)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698655
4-(2-methylpropoxy)-N-(2-oxo-1-pyridinyl)-1-phenylpyrazole-3-carboxamide
CID 166317144
N-[2-(ethylaminomethyl)phenyl]-4-(2-methylpropoxy)-1-phenylpyrazole-3-carboxamide
CID 119440303
N-[3-(aminomethyl)pentan-3-yl]-4-(2-methylpropoxy)-1-phenylpyrazole-3-carboxamide
CID 119571155
2-[4-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457376
2-[4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313829
4-(2-methylpropoxy)-1-phenyl-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
CID 119453024
N-[2-(aminomethyl)cyclopentyl]-4-(2-methylpropoxy)-1-phenylpyrazole-3-carboxamide
CID 119604031
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698597
2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
4-(2-methylpropoxy)-1-phenyl-N-[3-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide
CID 71932265

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid (CID 120699002) is 2-[4-[[[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid is CC(C)COc1cn(-c2ccccc2)nc1C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is DTVJMNPQTIMSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-13(2)12-29-16-10-25(15-6-4-3-5-7-15)22-18(16)19(28)20-8-14-9-24(23-21-14)11-17(26)27/h3-7,9-10,13H,8,11-12H2,1-2H3,(H,20,28)(H,26,27).
What are the key properties of 2-[4-[[[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 398.42 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120699002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).