benzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

C25H24N4O4 — CID 90378362

IUPACbenzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESO=Nc1ccc(C(=O)N(C2CC2)C2CCc3nn(C(=O)OCc4ccccc4)cc3C2)cc1
InChIInChI=1S/C25H24N4O4/c30-24(18-6-8-20(27-32)9-7-18)29(21-10-11-21)22-12-13-23-19(14-22)15-28(26-23)25(31)33-16-17-4-2-1-3-5-17/h1-9,15,21-22H,10-14,16H2
InChIKeyPSJGWAOZTOFJNS-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.63
Rot. Bonds6

About benzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate

benzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 90378362) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is benzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
PubChem CID90378362
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Namebenzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
SMILESO=Nc1ccc(C(=O)N(C2CC2)C2CCc3nn(C(=O)OCc4ccccc4)cc3C2)cc1
InChIInChI=1S/C25H24N4O4/c30-24(18-6-8-20(27-32)9-7-18)29(21-10-11-21)22-12-13-23-19(14-22)15-28(26-23)25(31)33-16-17-4-2-1-3-5-17/h1-9,15,21-22H,10-14,16H2
InChIKeyPSJGWAOZTOFJNS-UHFFFAOYSA-N
XLogP4.63
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 5-[cyclopropyl-[4-(dicyclopropylmethoxy)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90378325
benzyl 5-[cyclopropyl-[4-(3,5-difluoro-2-pyridinyl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90378070
benzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride
CID 172699002
(1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-(3-methyl-4-phenylbenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90378094
(1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[4-(2,3-dihydro-1-benzofuran-5-yl)benzoyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90378165
tert-butyl 5-[cyclopropyl-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 129300458
4-(cyclobutylmethoxy)-N-cyclopropyl-N-(2-formyl-4,5,6,7-tetrahydroindazol-5-yl)benzamide
CID 129300805
5-[cyclopropyl-[1-(1-phenylethyl)indazole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylic acid
CID 90370049
tert-butyl 5-[cyclopropyl-[1-(2-hydroxyethyl)indazole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90379282
benzyl N-cyclopropyl-N-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)carbamate
CID 90370124
(1-azido-2-methylpropan-2-yl) 5-[cyclopropyl-[1-(2-hydroxyethyl)indazole-4-carbonyl]amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90378053
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The IUPAC name of benzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 90378362) is benzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate.
What is the SMILES notation for benzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The canonical SMILES for benzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is O=Nc1ccc(C(=O)N(C2CC2)C2CCc3nn(C(=O)OCc4ccccc4)cc3C2)cc1.
What is the InChIKey of benzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
The InChIKey is PSJGWAOZTOFJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c30-24(18-6-8-20(27-32)9-7-18)29(21-10-11-21)22-12-13-23-19(14-22)15-28(26-23)25(31)33-16-17-4-2-1-3-5-17/h1-9,15,21-22H,10-14,16H2.
What are the key properties of benzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate?
benzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 90378362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).