N-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C19H23F2N5O2 — CID 10249866

IUPACN-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCCCNC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3F)n[nH]c2C1(C)C
InChIInChI=1S/C19H23F2N5O2/c1-4-5-8-22-18(28)26-10-13-15(19(26,2)3)24-25-16(13)23-17(27)12-7-6-11(20)9-14(12)21/h6-7,9H,4-5,8,10H2,1-3H3,(H,22,28)(H2,23,24,25,27)
InChIKeyUHVVMOTYTXXJBR-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.50
Rot. Bonds5

About N-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

N-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 10249866) has the molecular formula C19H23F2N5O2 and a molecular weight of 391.42 g/mol. Its IUPAC name is N-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID10249866
Molecular FormulaC19H23F2N5O2
Molecular Weight391.42 g/mol
Exact Mass391.18
IUPAC NameN-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCCCNC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3F)n[nH]c2C1(C)C
InChIInChI=1S/C19H23F2N5O2/c1-4-5-8-22-18(28)26-10-13-15(19(26,2)3)24-25-16(13)23-17(27)12-7-6-11(20)9-14(12)21/h6-7,9H,4-5,8,10H2,1-3H3,(H,22,28)(H2,23,24,25,27)
InChIKeyUHVVMOTYTXXJBR-UHFFFAOYSA-N
XLogP3.50
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-fluorobenzamide
CID 24948073
N-[6,6-dimethyl-5-(piperidine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-fluorobenzamide
CID 10407738
N-(2-chloro-5-fluorophenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 135195429
N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide
CID 46228562
N-[1-(3-fluorophenyl)-2-hydroxyethyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 140817078
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(propanoylamino)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 177379228
N-[5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-methoxybenzamide
CID 24948258
[2-(dimethylamino)-1-(2-fluorocyclohepta-1,4,6-trien-1-yl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 143492441
N-[5-(4-aminopiperidine-1-carbonyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3,5-difluorobenzamide
CID 10093469
1-N-[5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 24948455
N-(2-chloro-3-fluoro-6-methylphenyl)-6,6-dimethyl-3-[[1-(trimethyl-λ4-sulfanyl)cyclobutanecarbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 135195488
4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane
CID 167663747

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of N-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 10249866) is N-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for N-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CCCCNC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3F)n[nH]c2C1(C)C.
What is the InChIKey of N-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is UHVVMOTYTXXJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5O2/c1-4-5-8-22-18(28)26-10-13-15(19(26,2)3)24-25-16(13)23-17(27)12-7-6-11(20)9-14(12)21/h6-7,9H,4-5,8,10H2,1-3H3,(H,22,28)(H2,23,24,25,27).
What are the key properties of N-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
N-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 391.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 10249866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).