1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone

C16H18N4O3 — CID 32874382

IUPAC1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N[C@H]2CCCc3c2cnn3C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O3/c1-10(21)11-6-7-14(16(8-11)20(22)23)18-13-4-3-5-15-12(13)9-17-19(15)2/h6-9,13,18H,3-5H2,1-2H3/t13-/m0/s1
InChIKeyKEIFCURZMANCIF-ZDUSSCGKSA-N
MW314.35 g/mol
LogP3.02
Rot. Bonds4

About 1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone

1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone (PubChem CID 32874382) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone
PubChem CID32874382
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N[C@H]2CCCc3c2cnn3C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N4O3/c1-10(21)11-6-7-14(16(8-11)20(22)23)18-13-4-3-5-15-12(13)9-17-19(15)2/h6-9,13,18H,3-5H2,1-2H3/t13-/m0/s1
InChIKeyKEIFCURZMANCIF-ZDUSSCGKSA-N
XLogP3.02
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-(2-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 43719996
2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzoic acid
CID 43254716
1-[4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-nitrophenyl]ethanone
CID 40677129
N-(2,4-difluorophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254589
N-(2-bromo-4-fluorophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254693
3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzamide
CID 7810315
6-fluoro-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyridine-3-carboxamide
CID 63979904
N-(2-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254701
N-(2-chlorophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254584
N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 94145039
3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one
CID 133296511
1-[3-nitro-4-(3-tricyclo[3.2.1.02,4]octanylamino)phenyl]ethanone
CID 133365593

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone (CID 32874382) is 1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N[C@H]2CCCc3c2cnn3C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone?
The InChIKey is KEIFCURZMANCIF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10(21)11-6-7-14(16(8-11)20(22)23)18-13-4-3-5-15-12(13)9-17-19(15)2/h6-9,13,18H,3-5H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone?
1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone has a molecular weight of 314.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 32874382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).