2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid

C16H16FN5O3 — CID 156642630

IUPAC2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid
SMILESCc1cc(NC(=O)/C(N)=C/C=C(\N)c2cn[nH]c2)c(C(=O)O)cc1F
InChIInChI=1S/C16H16FN5O3/c1-8-4-14(10(16(24)25)5-11(8)17)22-15(23)13(19)3-2-12(18)9-6-20-21-7-9/h2-7H,18-19H2,1H3,(H,20,21)(H,22,23)(H,24,25)/b12-2-,13-3-
InChIKeyRPZRVSLAAWVJDM-CWXBZEISSA-N
MW345.33 g/mol
LogP1.34
Rot. Bonds5

About 2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid

2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid (PubChem CID 156642630) has the molecular formula C16H16FN5O3 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid
PubChem CID156642630
Molecular FormulaC16H16FN5O3
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC Name2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid
SMILESCc1cc(NC(=O)/C(N)=C/C=C(\N)c2cn[nH]c2)c(C(=O)O)cc1F
InChIInChI=1S/C16H16FN5O3/c1-8-4-14(10(16(24)25)5-11(8)17)22-15(23)13(19)3-2-12(18)9-6-20-21-7-9/h2-7H,18-19H2,1H3,(H,20,21)(H,22,23)(H,24,25)/b12-2-,13-3-
InChIKeyRPZRVSLAAWVJDM-CWXBZEISSA-N
XLogP1.34
TPSA147.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-Methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid
CID 118725460
2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoic acid
CID 572920
US11479533, Example 68
CID 137425607
4-fluoro-3-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]benzoic acid
CID 166626222
2-{[(4-nitro-1H-pyrazol-5-yl)carbonyl]amino}benzoic acid
CID 703251
2-[2,5-dimethyl-4-(1H-pyrazol-4-yl)anilino]benzoic acid
CID 153457696
2-[(1H-Pyrazol-3-ylcarbonyl)amino]benzoic acid
CID 577040
2-[[2-Amino-3-[3-(4-fluorophenyl)pyrazol-1-yl]propanoyl]amino]benzoic acid
CID 17751593
methyl 2-fluoro-6-[4-[[[1-(1H-pyrazole-4-carbonylamino)cyclopropanecarbonyl]amino]methyl]piperidin-1-yl]benzoate
CID 46214964
4-(2,6-difluoro-benzoylamino)-1H-pyrazole-3-carboxylic acid (2-amino-3-hydroxymethyl-phenyl)-amide
CID 58897258
N-(4-fluorophenyl)-4-[[4-(hydroxymethyl)benzoyl]amino]-1H-pyrazole-5-carboxamide
CID 59733299
methyl 2-amino-3-[[4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]benzoate
CID 59733315

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid?
The IUPAC name of 2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid (CID 156642630) is 2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid?
The canonical SMILES for 2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid is Cc1cc(NC(=O)/C(N)=C/C=C(\N)c2cn[nH]c2)c(C(=O)O)cc1F.
What is the InChIKey of 2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid?
The InChIKey is RPZRVSLAAWVJDM-CWXBZEISSA-N. The full InChI is InChI=1S/C16H16FN5O3/c1-8-4-14(10(16(24)25)5-11(8)17)22-15(23)13(19)3-2-12(18)9-6-20-21-7-9/h2-7H,18-19H2,1H3,(H,20,21)(H,22,23)(H,24,25)/b12-2-,13-3-.
What are the key properties of 2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid?
2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid has a molecular weight of 345.33 g/mol, XLogP of 1.34, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z,4Z)-2,5-diamino-5-(1H-pyrazol-4-yl)penta-2,4-dienoyl]amino]-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 156642630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).