3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid

C18H22N4O5 — CID 120686590

IUPAC3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
SMILESCn1cc([N+](=O)[O-])c(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C18H22N4O5/c1-18(2,3)12-7-5-11(6-8-12)13(9-15(23)24)19-17(25)16-14(22(26)27)10-21(4)20-16/h5-8,10,13H,9H2,1-4H3,(H,19,25)(H,23,24)
InChIKeyHJLQALXUVZSEEX-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.57
Rot. Bonds6

About 3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid

3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid (PubChem CID 120686590) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
PubChem CID120686590
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
SMILESCn1cc([N+](=O)[O-])c(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C18H22N4O5/c1-18(2,3)12-7-5-11(6-8-12)13(9-15(23)24)19-17(25)16-14(22(26)27)10-21(4)20-16/h5-8,10,13H,9H2,1-4H3,(H,19,25)(H,23,24)
InChIKeyHJLQALXUVZSEEX-UHFFFAOYSA-N
XLogP2.57
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
CID 120684284
3-(4-tert-butylphenyl)-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 119209886
1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
CID 19263922
2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]acetic acid
CID 1204533
2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid
CID 120977921
1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide
CID 75395693
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264022
(2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid
CID 120686079
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
3-(4-tert-butylphenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
CID 119210009
(E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544342
4-[1-(4-tert-butylphenyl)ethylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498617

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid (CID 120686590) is 3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid is Cn1cc([N+](=O)[O-])c(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid?
The InChIKey is HJLQALXUVZSEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-18(2,3)12-7-5-11(6-8-12)13(9-15(23)24)19-17(25)16-14(22(26)27)10-21(4)20-16/h5-8,10,13H,9H2,1-4H3,(H,19,25)(H,23,24).
What are the key properties of 3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid?
3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid has a molecular weight of 374.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120686590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).