N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide

C19H18N4O4 — CID 95795239

IUPACN-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)c2cn[nH]c2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H18N4O4/c1-12(13-5-9-16(27-2)10-6-13)21-19(24)17-11-20-22-18(17)14-3-7-15(8-4-14)23(25)26/h3-12H,1-2H3,(H,20,22)(H,21,24)/t12-/m0/s1
InChIKeyCKLYORTXEGXGHX-LBPRGKRZSA-N
MW366.38 g/mol
LogP3.48
Rot. Bonds6

About N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide

N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide (PubChem CID 95795239) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
PubChem CID95795239
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)c2cn[nH]c2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H18N4O4/c1-12(13-5-9-16(27-2)10-6-13)21-19(24)17-11-20-22-18(17)14-3-7-15(8-4-14)23(25)26/h3-12H,1-2H3,(H,20,22)(H,21,24)/t12-/m0/s1
InChIKeyCKLYORTXEGXGHX-LBPRGKRZSA-N
XLogP3.48
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 71824160
5-(3-bromophenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 95795174
5-(4-methoxyphenyl)-N-[(2S)-1-methylsulfanylpropan-2-yl]-1H-pyrazole-4-carboxamide
CID 96565233
N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 51592407
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-5-(4-methylphenyl)-1H-pyrazole-4-carboxamide
CID 95795144
5-(3,4-dimethoxyphenyl)-N-[1-(4-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 71824303
5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 94049155
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
CID 7034969
N-cyclopropyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 71824219
N-butyl-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 71824213
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
N-cycloheptyl-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 78835476

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide (CID 95795239) is N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide is COc1ccc([C@H](C)NC(=O)c2cn[nH]c2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is CKLYORTXEGXGHX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-12(13-5-9-16(27-2)10-6-13)21-19(24)17-11-20-22-18(17)14-3-7-15(8-4-14)23(25)26/h3-12H,1-2H3,(H,20,22)(H,21,24)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide?
N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 366.38 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-(4-nitrophenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 95795239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).