2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid

C18H22N4O4 — CID 119224336

IUPAC2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid
SMILESCC(C)c1cc(C(=O)Nc2ccc(CC(=O)NCC(=O)O)cc2)n(C)n1
InChIInChI=1S/C18H22N4O4/c1-11(2)14-9-15(22(3)21-14)18(26)20-13-6-4-12(5-7-13)8-16(23)19-10-17(24)25/h4-7,9,11H,8,10H2,1-3H3,(H,19,23)(H,20,26)(H,24,25)
InChIKeyKMLNNEVYKPGCOZ-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.54
Rot. Bonds7

About 2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid

2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid (PubChem CID 119224336) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid
PubChem CID119224336
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid
SMILESCC(C)c1cc(C(=O)Nc2ccc(CC(=O)NCC(=O)O)cc2)n(C)n1
InChIInChI=1S/C18H22N4O4/c1-11(2)14-9-15(22(3)21-14)18(26)20-13-6-4-12(5-7-13)8-16(23)19-10-17(24)25/h4-7,9,11H,8,10H2,1-3H3,(H,19,23)(H,20,26)(H,24,25)
InChIKeyKMLNNEVYKPGCOZ-UHFFFAOYSA-N
XLogP1.54
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[4-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224356
2-[[2-[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224298
2-[[2-[4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]phenyl]acetyl]amino]acetic acid
CID 120523442
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 66128409
2-[[2-[4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]phenyl]acetyl]amino]acetic acid
CID 119224414
N-[4-(bromomethyl)phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 114310907
N-[4-methoxy-3-[(2-methoxyacetyl)amino]phenyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 131902769
2-[[2-[4-[(2-methoxyacetyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224391
2-[[2-[4-(2,4-dimethylpent-4-enoylamino)phenyl]acetyl]amino]acetic acid
CID 120687097
2-[[2-[4-[(4-ethylthiadiazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224561
2-[[2-[4-[[3-(2-methylpropoxy)benzoyl]amino]phenyl]acetyl]amino]acetic acid
CID 119224311
2-[[2-[4-[2-(3-propan-2-ylphenoxy)propanoylamino]phenyl]acetyl]amino]acetic acid
CID 119224616

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid (CID 119224336) is 2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid is CC(C)c1cc(C(=O)Nc2ccc(CC(=O)NCC(=O)O)cc2)n(C)n1.
What is the InChIKey of 2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid?
The InChIKey is KMLNNEVYKPGCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-11(2)14-9-15(22(3)21-14)18(26)20-13-6-4-12(5-7-13)8-16(23)19-10-17(24)25/h4-7,9,11H,8,10H2,1-3H3,(H,19,23)(H,20,26)(H,24,25).
What are the key properties of 2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid?
2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid has a molecular weight of 358.40 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid is sourced from PubChem (CID 119224336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).