benzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride

C18H23Cl2N3O2 — CID 172699002

IUPACbenzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride
SMILESCl.Cl.O=C(OCc1ccccc1)n1cc2c(n1)CCC(NC1CC1)C2
InChIInChI=1S/C18H21N3O2.2ClH/c22-18(23-12-13-4-2-1-3-5-13)21-11-14-10-16(19-15-6-7-15)8-9-17(14)20-21;;/h1-5,11,15-16,19H,6-10,12H2;2*1H
InChIKeyCSBGYCIMODYELC-UHFFFAOYSA-N
MW384.31 g/mol
LogP3.52
Rot. Bonds4

About benzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride

benzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride (PubChem CID 172699002) has the molecular formula C18H23Cl2N3O2 and a molecular weight of 384.31 g/mol. Its IUPAC name is benzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Namebenzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride
PubChem CID172699002
Molecular FormulaC18H23Cl2N3O2
Molecular Weight384.31 g/mol
Exact Mass383.12
IUPAC Namebenzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride
SMILESCl.Cl.O=C(OCc1ccccc1)n1cc2c(n1)CCC(NC1CC1)C2
InChIInChI=1S/C18H21N3O2.2ClH/c22-18(23-12-13-4-2-1-3-5-13)21-11-14-10-16(19-15-6-7-15)8-9-17(14)20-21;;/h1-5,11,15-16,19H,6-10,12H2;2*1H
InChIKeyCSBGYCIMODYELC-UHFFFAOYSA-N
XLogP3.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 5-[cyclopropyl-(4-nitrosobenzoyl)amino]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 90378362
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 (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979
2-methyl-6-(phenylmethoxycarbonylamino)-5,6,7,8-tetrahydropyrazolo[4,3-b]azepine-4-carboxylic acid
CID 155145775
benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 68602701
benzyl N-(4,5,6,7-tetrahydro-1H-indazol-5-ylamino)carbamate
CID 175325896
benzyl 4-[(2-aminocyclohexyl)amino]piperidine-1-carboxylate
CID 67214786
methyl 5-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate
CID 143567957
benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
CID 146034151
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride?
The IUPAC name of benzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride (CID 172699002) is benzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride.
What is the SMILES notation for benzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride?
The canonical SMILES for benzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride is Cl.Cl.O=C(OCc1ccccc1)n1cc2c(n1)CCC(NC1CC1)C2.
What is the InChIKey of benzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride?
The InChIKey is CSBGYCIMODYELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.2ClH/c22-18(23-12-13-4-2-1-3-5-13)21-11-14-10-16(19-15-6-7-15)8-9-17(14)20-21;;/h1-5,11,15-16,19H,6-10,12H2;2*1H.
What are the key properties of benzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride?
benzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride has a molecular weight of 384.31 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(cyclopropylamino)-4,5,6,7-tetrahydroindazole-2-carboxylate;dihydrochloride is sourced from PubChem (CID 172699002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).