N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride

C16H20BrClN4O — CID 120508126

IUPACN-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)c1nn(-c2cccc(Br)c2)c2c1CCC2.Cl
InChIInChI=1S/C16H19BrN4O.ClH/c1-10(9-18)19-16(22)15-13-6-3-7-14(13)21(20-15)12-5-2-4-11(17)8-12;/h2,4-5,8,10H,3,6-7,9,18H2,1H3,(H,19,22);1H/t10-;/m0./s1
InChIKeyTVNDNEDFUVNSLE-PPHPATTJSA-N
MW399.72 g/mol
LogP2.62
Rot. Bonds4

About N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride (PubChem CID 120508126) has the molecular formula C16H20BrClN4O and a molecular weight of 399.72 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
PubChem CID120508126
Molecular FormulaC16H20BrClN4O
Molecular Weight399.72 g/mol
Exact Mass398.05
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)c1nn(-c2cccc(Br)c2)c2c1CCC2.Cl
InChIInChI=1S/C16H19BrN4O.ClH/c1-10(9-18)19-16(22)15-13-6-3-7-14(13)21(20-15)12-5-2-4-11(17)8-12;/h2,4-5,8,10H,3,6-7,9,18H2,1H3,(H,19,22);1H/t10-;/m0./s1
InChIKeyTVNDNEDFUVNSLE-PPHPATTJSA-N
XLogP2.62
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.72
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-N-[2-(methylamino)propyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 120831720
N-(2-amino-2-methylpropyl)-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119630738
N-(3-aminopropyl)-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119409052
N-(2-aminoethyl)-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;hydrochloride
CID 119384062
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119504417
N-[(2S)-1-aminopropan-2-yl]-1-(2,4-dichlorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 120508712
1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 71889495
1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 78886335
1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55852096
1-(3-bromophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 47047806
1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 112845631
1-(3-bromophenyl)-N-piperidin-3-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119429284

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride (CID 120508126) is N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride is C[C@@H](CN)NC(=O)c1nn(-c2cccc(Br)c2)c2c1CCC2.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride?
The InChIKey is TVNDNEDFUVNSLE-PPHPATTJSA-N. The full InChI is InChI=1S/C16H19BrN4O.ClH/c1-10(9-18)19-16(22)15-13-6-3-7-14(13)21(20-15)12-5-2-4-11(17)8-12;/h2,4-5,8,10H,3,6-7,9,18H2,1H3,(H,19,22);1H/t10-;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride has a molecular weight of 399.72 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 120508126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).