2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C13H17N3O5 — CID 158639436

IUPAC2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC1=CNNC1.CC1C(C(=O)O)=CC=CC1(NC=O)C(=O)O
InChIInChI=1S/C10H11NO5.C3H6N2/c1-6-7(8(13)14)3-2-4-10(6,9(15)16)11-5-12;1-2-4-5-3-1/h2-6H,1H3,(H,11,12)(H,13,14)(H,15,16);1-2,4-5H,3H2
InChIKeyIAEMKOKEPUJZNN-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.62
Rot. Bonds4

About 2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 158639436) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID158639436
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC1=CNNC1.CC1C(C(=O)O)=CC=CC1(NC=O)C(=O)O
InChIInChI=1S/C10H11NO5.C3H6N2/c1-6-7(8(13)14)3-2-4-10(6,9(15)16)11-5-12;1-2-4-5-3-1/h2-6H,1H3,(H,11,12)(H,13,14)(H,15,16);1-2,4-5H,3H2
InChIKeyIAEMKOKEPUJZNN-UHFFFAOYSA-N
XLogP-0.62
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 172682763
2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid
CID 151386105
1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174332346
2,3-dihydro-1H-pyrazole;pyridine-4-carboxylic acid
CID 160715808
2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161217397
copper;2,3-dihydro-1H-pyrazole;pyridine-4-carboxylic acid
CID 174256416
1-(2-methoxyethoxy)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;5-methyl-1H-pyrazole
CID 174294245
1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 160734961
2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 158246523
2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150331612
(1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174649137
ethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174359930

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 158639436) is 2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is C1=CNNC1.CC1C(C(=O)O)=CC=CC1(NC=O)C(=O)O.
What is the InChIKey of 2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is IAEMKOKEPUJZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5.C3H6N2/c1-6-7(8(13)14)3-2-4-10(6,9(15)16)11-5-12;1-2-4-5-3-1/h2-6H,1H3,(H,11,12)(H,13,14)(H,15,16);1-2,4-5H,3H2.
What are the key properties of 2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 295.30 g/mol, XLogP of -0.62, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-pyrazole;1-formamido-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 158639436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).