3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid

C16H16N4O5 — CID 91943301

IUPAC3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)(C(=O)Nc1ccc(C=CC(=O)O)cc1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C16H16N4O5/c1-16(2,19-10-13(9-17-19)20(24)25)15(23)18-12-6-3-11(4-7-12)5-8-14(21)22/h3-10H,1-2H3,(H,18,23)(H,21,22)
InChIKeyXJUDNPSVRUREIW-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.26
Rot. Bonds6

About 3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid

3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 91943301) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is 3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID91943301
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C)(C(=O)Nc1ccc(C=CC(=O)O)cc1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C16H16N4O5/c1-16(2,19-10-13(9-17-19)20(24)25)15(23)18-12-6-3-11(4-7-12)5-8-14(21)22/h3-10H,1-2H3,(H,18,23)(H,21,22)
InChIKeyXJUDNPSVRUREIW-UHFFFAOYSA-N
XLogP2.26
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697796
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19340579
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
(2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid
CID 119364109
2-methyl-2-(4-nitropyrazol-1-yl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119454304
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243227
2-methyl-2-(4-nitropyrazol-1-yl)-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19286857
N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 95156216
2-methyl-2-(4-nitropyrazol-1-yl)-N-piperidin-3-ylpropanamide
CID 119429214
(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid
CID 43654552
1-ethyl-N,N-dimethyl-4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-5-carboxamide
CID 19339924

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid (CID 91943301) is 3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid is CC(C)(C(=O)Nc1ccc(C=CC(=O)O)cc1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is XJUDNPSVRUREIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-16(2,19-10-13(9-17-19)20(24)25)15(23)18-12-6-3-11(4-7-12)5-8-14(21)22/h3-10H,1-2H3,(H,18,23)(H,21,22).
What are the key properties of 3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid?
3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 344.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 91943301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).