N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide

C23H29FN4O2 — CID 142109338

IUPACN-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
SMILESCCO/N=C(\C)C1=CC=C(C2=CC=CC(C)C2NC(=O)c2c(C)nn(C)c2F)CC1
InChIInChI=1S/C23H29FN4O2/c1-6-30-27-15(3)17-10-12-18(13-11-17)19-9-7-8-14(2)21(19)25-23(29)20-16(4)26-28(5)22(20)24/h7-10,12,14,21H,6,11,13H2,1-5H3,(H,25,29)/b27-15+
InChIKeyLBWCFGQBNCNXIW-JFLMPSFJSA-N
MW412.51 g/mol
LogP4.16
Rot. Bonds6

About N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide

N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 142109338) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
PubChem CID142109338
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC NameN-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
SMILESCCO/N=C(\C)C1=CC=C(C2=CC=CC(C)C2NC(=O)c2c(C)nn(C)c2F)CC1
InChIInChI=1S/C23H29FN4O2/c1-6-30-27-15(3)17-10-12-18(13-11-17)19-9-7-8-14(2)21(19)25-23(29)20-16(4)26-28(5)22(20)24/h7-10,12,14,21H,6,11,13H2,1-5H3,(H,25,29)/b27-15+
InChIKeyLBWCFGQBNCNXIW-JFLMPSFJSA-N
XLogP4.16
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-(cyclohex-1-en-1-yl)ethyl)-5-methyl-1-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 49675748
N-[2-(2-ethylbutyl)cyclohexyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 54030801
N-(2,6-diethylcyclohexyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 54105892
5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]pyrazole-4-carboxamide
CID 57792016
N-[4-chloro-6-(3-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 71111526
5-fluoro-N-methoxy-1,3-dimethyl-N-[1-(2,2,4-trimethylcyclohex-3-en-1-yl)ethyl]pyrazole-4-carboxamide
CID 88913034
5-fluoro-N-[1-(iodomethyl)-6-[(2S)-2-iodo-5-methylhexan-3-yl]cyclohexa-2,4-dien-1-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 89217428
N-(2-cyclohexylcyclohexyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 89455793
N-[6-(4-chlorohexan-2-yl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 89985621
5-fluoro-1,3-dimethyl-N-(6-methyl-2-pentan-2-ylcyclohexa-1,3-dien-1-yl)pyrazole-4-carboxamide
CID 142208030
N-[6-(3,3-dimethylpentyl)cyclohexa-1,3-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 143042085
5-fluoro-1,3-dimethyl-N-[2-(3-methylbutyl)cyclohexa-2,4-dien-1-yl]pyrazole-4-carboxamide
CID 143042092

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide (CID 142109338) is N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide is CCO/N=C(\C)C1=CC=C(C2=CC=CC(C)C2NC(=O)c2c(C)nn(C)c2F)CC1.
What is the InChIKey of N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is LBWCFGQBNCNXIW-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-6-30-27-15(3)17-10-12-18(13-11-17)19-9-7-8-14(2)21(19)25-23(29)20-16(4)26-28(5)22(20)24/h7-10,12,14,21H,6,11,13H2,1-5H3,(H,25,29)/b27-15+.
What are the key properties of N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-dien-1-yl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 142109338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).