2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide

C23H22N4O3 — CID 170412424

IUPAC2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide
SMILESC=CC(=C)C(=O)Nc1ccc(-c2cc(NC(=O)c3ccccc3OC)n(C)n2)cc1
InChIInChI=1S/C23H22N4O3/c1-5-15(2)22(28)24-17-12-10-16(11-13-17)19-14-21(27(3)26-19)25-23(29)18-8-6-7-9-20(18)30-4/h5-14H,1-2H2,3-4H3,(H,24,28)(H,25,29)
InChIKeyGNENHYDQABAGMV-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.03
Rot. Bonds7

About 2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide

2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide (PubChem CID 170412424) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide
PubChem CID170412424
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide
SMILESC=CC(=C)C(=O)Nc1ccc(-c2cc(NC(=O)c3ccccc3OC)n(C)n2)cc1
InChIInChI=1S/C23H22N4O3/c1-5-15(2)22(28)24-17-12-10-16(11-13-17)19-14-21(27(3)26-19)25-23(29)18-8-6-7-9-20(18)30-4/h5-14H,1-2H2,3-4H3,(H,24,28)(H,25,29)
InChIKeyGNENHYDQABAGMV-UHFFFAOYSA-N
XLogP4.03
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]-2-methoxybenzamide
CID 170346252
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-methoxybenzamide
CID 21105221
N-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]-2-methoxybenzamide
CID 170596340
N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]-2-fluorobenzamide
CID 170413097
N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]-4-(4-prop-2-ynoxybenzoyl)benzamide
CID 170412558
2-acetyl-N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]benzamide
CID 176857987
2-methoxy-N-[4-[4-[(2-methoxybenzoyl)amino]phenyl]phenyl]benzamide
CID 3299583
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)benzamide
CID 176857902
N-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-2-methoxy-3-methylbenzamide
CID 17234016
methyl 3-[[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170413534
methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170346238
N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-2-methylpyridine-3-carboxamide
CID 170346149

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide?
The IUPAC name of 2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide (CID 170412424) is 2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide?
The canonical SMILES for 2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide is C=CC(=C)C(=O)Nc1ccc(-c2cc(NC(=O)c3ccccc3OC)n(C)n2)cc1.
What is the InChIKey of 2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide?
The InChIKey is GNENHYDQABAGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-5-15(2)22(28)24-17-12-10-16(11-13-17)19-14-21(27(3)26-19)25-23(29)18-8-6-7-9-20(18)30-4/h5-14H,1-2H2,3-4H3,(H,24,28)(H,25,29).
What are the key properties of 2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide?
2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide has a molecular weight of 402.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[1-methyl-3-[4-(2-methylidenebut-3-enoylamino)phenyl]pyrazol-5-yl]benzamide is sourced from PubChem (CID 170412424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).