N-butyl-3-[[2-(2-fluorophenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide

C18H22FN5O2 — CID 23645990

IUPACN-butyl-3-[[2-(2-fluorophenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCCCNC(=O)N1Cc2[nH]nc(NC(=O)Cc3ccccc3F)c2C1
InChIInChI=1S/C18H22FN5O2/c1-2-3-8-20-18(26)24-10-13-15(11-24)22-23-17(13)21-16(25)9-12-6-4-5-7-14(12)19/h4-7H,2-3,8-11H2,1H3,(H,20,26)(H2,21,22,23,25)
InChIKeyJRLCFYYHBUWFDK-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.56
Rot. Bonds6

About N-butyl-3-[[2-(2-fluorophenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide

N-butyl-3-[[2-(2-fluorophenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 23645990) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is N-butyl-3-[[2-(2-fluorophenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3-[[2-(2-fluorophenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID23645990
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC NameN-butyl-3-[[2-(2-fluorophenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCCCNC(=O)N1Cc2[nH]nc(NC(=O)Cc3ccccc3F)c2C1
InChIInChI=1S/C18H22FN5O2/c1-2-3-8-20-18(26)24-10-13-15(11-24)22-23-17(13)21-16(25)9-12-6-4-5-7-14(12)19/h4-7H,2-3,8-11H2,1H3,(H,20,26)(H2,21,22,23,25)
InChIKeyJRLCFYYHBUWFDK-UHFFFAOYSA-N
XLogP2.56
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.56
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

Ykl-5-124
CID 121443990
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Pha-533533
CID 5330949
3-Aminopyrazole deriv. 15
CID 5330951
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]propanamide
CID 5330952
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-oxo-5-phenylpyrrolidin-1-yl)phenyl]propanamide
CID 5330953
3-Aminopyrazole deriv. 27
CID 5330961
3-Aminopyrazole deriv. 28
CID 5330962
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-pyrrolidin-1-ylphenyl)propanamide
CID 5330969
N-{5-acetyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}-2-phenylacetamide
CID 9857034
4-tert-butyl-N-(5-phenylacetyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)benzamide
CID 10111728
4-(4-Methyl-piperazin-1-yl)-N-(5-phenylacetyl-1,4,5,6-tetrahydro-pyrrolo[3,4-c]pyrazol-3-yl)-benzamide
CID 11305344

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[2-(2-fluorophenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of N-butyl-3-[[2-(2-fluorophenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide (CID 23645990) is N-butyl-3-[[2-(2-fluorophenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-butyl-3-[[2-(2-fluorophenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for N-butyl-3-[[2-(2-fluorophenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide is CCCCNC(=O)N1Cc2[nH]nc(NC(=O)Cc3ccccc3F)c2C1.
What is the InChIKey of N-butyl-3-[[2-(2-fluorophenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is JRLCFYYHBUWFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-2-3-8-20-18(26)24-10-13-15(11-24)22-23-17(13)21-16(25)9-12-6-4-5-7-14(12)19/h4-7H,2-3,8-11H2,1H3,(H,20,26)(H2,21,22,23,25).
What are the key properties of N-butyl-3-[[2-(2-fluorophenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide?
N-butyl-3-[[2-(2-fluorophenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[2-(2-fluorophenyl)acetyl]amino]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 23645990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).