N-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C21H19FN4O4 — CID 55949657

IUPACN-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)cc2F)n1
InChIInChI=1S/C21H19FN4O4/c1-12-7-13(2)26(25-12)17-5-4-15(9-16(17)22)24-20(27)10-23-21(28)14-3-6-18-19(8-14)30-11-29-18/h3-9H,10-11H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyKFJWSODATTURRN-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.73
Rot. Bonds5

About N-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 55949657) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is N-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID55949657
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC NameN-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)cc2F)n1
InChIInChI=1S/C21H19FN4O4/c1-12-7-13(2)26(25-12)17-5-4-15(9-16(17)22)24-20(27)10-23-21(28)14-3-6-18-19(8-14)30-11-29-18/h3-9H,10-11H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyKFJWSODATTURRN-UHFFFAOYSA-N
XLogP2.73
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-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-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55891126
N-[2-(4-tert-butylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 27258854
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119731550
N-[2-(4-bromoanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26537277
N-(1,3-benzodioxol-5-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 71707580
N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 771880
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 27648546
N-[2-(3-chloroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 26578694
N-(2-amino-2-methylpropyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide
CID 119630697
N-[2-[(4-acetamidophenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18154162
3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249379
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]acetamide
CID 119731535

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 55949657) is N-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(C)n(-c2ccc(NC(=O)CNC(=O)c3ccc4c(c3)OCO4)cc2F)n1.
What is the InChIKey of N-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KFJWSODATTURRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-12-7-13(2)26(25-12)17-5-4-15(9-16(17)22)24-20(27)10-23-21(28)14-3-6-18-19(8-14)30-11-29-18/h3-9H,10-11H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of N-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 410.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 55949657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).