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

C23H23N5O6 — CID 93130324

IUPACN-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide
SMILESO=C(NCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc([N+](=O)[O-])c1)C1CCCC1
InChIInChI=1S/C23H23N5O6/c29-22(14-24-23(30)16-4-1-2-5-16)26-21(17-6-3-7-19(12-17)28(33)34)13-20(25-26)15-8-10-18(11-9-15)27(31)32/h3,6-12,16,21H,1-2,4-5,13-14H2,(H,24,30)/t21-/m0/s1
InChIKeyFHMDTKLQMQKTPG-NRFANRHFSA-N
MW465.47 g/mol
LogP3.49
Rot. Bonds7

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

N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide (PubChem CID 93130324) has the molecular formula C23H23N5O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide
PubChem CID93130324
Molecular FormulaC23H23N5O6
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC NameN-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide
SMILESO=C(NCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc([N+](=O)[O-])c1)C1CCCC1
InChIInChI=1S/C23H23N5O6/c29-22(14-24-23(30)16-4-1-2-5-16)26-21(17-6-3-7-19(12-17)28(33)34)13-20(25-26)15-8-10-18(11-9-15)27(31)32/h3,6-12,16,21H,1-2,4-5,13-14H2,(H,24,30)/t21-/m0/s1
InChIKeyFHMDTKLQMQKTPG-NRFANRHFSA-N
XLogP3.49
TPSA148.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.49
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]propanamide
CID 93130322
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
4-[(3R)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1009813
5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145
4-[(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6958829
4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 3089392
1-[2-[(3S)-5-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93130168
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
4-methoxy-N-(2-methoxyethyl)-N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 98424852
N-[3-[(3S)-3-(3-nitrophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41094726
3-morpholin-4-yl-1-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1291955

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]cyclopentanecarboxamide?
The IUPAC name of N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide (CID 93130324) is N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide?
The canonical SMILES for N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide is O=C(NCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc([N+](=O)[O-])c1)C1CCCC1.
What is the InChIKey of N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide?
The InChIKey is FHMDTKLQMQKTPG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N5O6/c29-22(14-24-23(30)16-4-1-2-5-16)26-21(17-6-3-7-19(12-17)28(33)34)13-20(25-26)15-8-10-18(11-9-15)27(31)32/h3,6-12,16,21H,1-2,4-5,13-14H2,(H,24,30)/t21-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide?
N-[2-[(3S)-3-(3-nitrophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclopentanecarboxamide has a molecular weight of 465.47 g/mol, XLogP of 3.49, 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]cyclopentanecarboxamide is sourced from PubChem (CID 93130324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).