1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

C21H21BrN4O — CID 51958984

IUPAC1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESC[C@H](NC(=O)c1nn(-c2ccc(Br)cc2)c2c1CCCC2)c1ccncc1
InChIInChI=1S/C21H21BrN4O/c1-14(15-10-12-23-13-11-15)24-21(27)20-18-4-2-3-5-19(18)26(25-20)17-8-6-16(22)7-9-17/h6-14H,2-5H2,1H3,(H,24,27)/t14-/m0/s1
InChIKeyPGPYNXRNNJTEAE-AWEZNQCLSA-N
MW425.33 g/mol
LogP4.40
Rot. Bonds4

About 1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 51958984) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID51958984
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESC[C@H](NC(=O)c1nn(-c2ccc(Br)cc2)c2c1CCCC2)c1ccncc1
InChIInChI=1S/C21H21BrN4O/c1-14(15-10-12-23-13-11-15)24-21(27)20-18-4-2-3-5-19(18)26(25-20)17-8-6-16(22)7-9-17/h6-14H,2-5H2,1H3,(H,24,27)/t14-/m0/s1
InChIKeyPGPYNXRNNJTEAE-AWEZNQCLSA-N
XLogP4.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-N-[(1R)-1-pyridin-4-ylethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 30480120
2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid
CID 119225220
N-[1-(4-fluorophenyl)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42929735
1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 55825497
1-phenyl-N-propan-2-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374225
N-(3-hydroxybutan-2-yl)-1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 146126250
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25491200
1-(4-fluorophenyl)-N-[1-(furan-2-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16597767
N-[1-(2-methylphenyl)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42929738
1-(4-fluorophenyl)-N-[(1R)-1-(2-methylphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25495208
N-[1-(3-cyanophenyl)ethyl]-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 166232006
N-tert-butyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 134036515

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 51958984) is 1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is C[C@H](NC(=O)c1nn(-c2ccc(Br)cc2)c2c1CCCC2)c1ccncc1.
What is the InChIKey of 1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is PGPYNXRNNJTEAE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21BrN4O/c1-14(15-10-12-23-13-11-15)24-21(27)20-18-4-2-3-5-19(18)26(25-20)17-8-6-16(22)7-9-17/h6-14H,2-5H2,1H3,(H,24,27)/t14-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 425.33 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 51958984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).