N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide

C20H19N5O6 — CID 93130322

IUPACN-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
SMILESCCC(=O)NCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O6/c1-2-19(26)21-12-20(27)23-18(14-4-3-5-16(10-14)25(30)31)11-17(22-23)13-6-8-15(9-7-13)24(28)29/h3-10,18H,2,11-12H2,1H3,(H,21,26)/t18-/m0/s1
InChIKeyRHQPFWHTKZBXGX-SFHVURJKSA-N
MW425.40 g/mol
LogP2.71
Rot. Bonds7

About N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide

N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide (PubChem CID 93130322) has the molecular formula C20H19N5O6 and a molecular weight of 425.40 g/mol. Its IUPAC name is N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
PubChem CID93130322
Molecular FormulaC20H19N5O6
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC NameN-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
SMILESCCC(=O)NCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N5O6/c1-2-19(26)21-12-20(27)23-18(14-4-3-5-16(10-14)25(30)31)11-17(22-23)13-6-8-15(9-7-13)24(28)29/h3-10,18H,2,11-12H2,1H3,(H,21,26)/t18-/m0/s1
InChIKeyRHQPFWHTKZBXGX-SFHVURJKSA-N
XLogP2.71
TPSA148.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 93130324
4-[(3R)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1009813
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41094726
1-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93130168
4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6958829
5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903
[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1420169
1-[(3S)-3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 973158
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 98424852
4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 3089392

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide?
The IUPAC name of N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide (CID 93130322) is N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide.
What is the SMILES notation for N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide?
The canonical SMILES for N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide is CCC(=O)NCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide?
The InChIKey is RHQPFWHTKZBXGX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N5O6/c1-2-19(26)21-12-20(27)23-18(14-4-3-5-16(10-14)25(30)31)11-17(22-23)13-6-8-15(9-7-13)24(28)29/h3-10,18H,2,11-12H2,1H3,(H,21,26)/t18-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide?
N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide has a molecular weight of 425.40 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide is sourced from PubChem (CID 93130322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).