N-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C22H26N4O3 — CID 98212790

IUPACN-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCC(C)N1C(=O)C[C@@H](NC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)C1=O
InChIInChI=1S/C22H26N4O3/c1-14(2)25-19(27)13-17(22(25)29)23-21(28)20-16-11-7-4-8-12-18(16)26(24-20)15-9-5-3-6-10-15/h3,5-6,9-10,14,17H,4,7-8,11-13H2,1-2H3,(H,23,28)/t17-/m1/s1
InChIKeyBQBBHXMJMCSCRF-QGZVFWFLSA-N
MW394.48 g/mol
LogP2.41
Rot. Bonds4

About N-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

N-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 98212790) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID98212790
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCC(C)N1C(=O)C[C@@H](NC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)C1=O
InChIInChI=1S/C22H26N4O3/c1-14(2)25-19(27)13-17(22(25)29)23-21(28)20-16-11-7-4-8-12-18(16)26(24-20)15-9-5-3-6-10-15/h3,5-6,9-10,14,17H,4,7-8,11-13H2,1-2H3,(H,23,28)/t17-/m1/s1
InChIKeyBQBBHXMJMCSCRF-QGZVFWFLSA-N
XLogP2.41
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-N-propan-2-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374225
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 55790820
N-(3,4-dihydro-2H-chromen-4-yl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 55773416
2-[(1-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]acetic acid
CID 175587571
methyl 4-[(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]piperidine-1-carboxylate
CID 86841540
N-(2-hydroxyethyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 78888197
1-phenyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 59836291
N'-benzoyl-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbohydrazide
CID 46682483
1-phenyl-N-pyrrolidin-3-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119450844
N-[1-(2-methylphenyl)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42929738
N-(2-morpholin-4-ylpropyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 55775104
1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide
CID 51119740

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 98212790) is N-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is CC(C)N1C(=O)C[C@@H](NC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)C1=O.
What is the InChIKey of N-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is BQBBHXMJMCSCRF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-14(2)25-19(27)13-17(22(25)29)23-21(28)20-16-11-7-4-8-12-18(16)26(24-20)15-9-5-3-6-10-15/h3,5-6,9-10,14,17H,4,7-8,11-13H2,1-2H3,(H,23,28)/t17-/m1/s1.
What are the key properties of N-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
N-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 98212790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).