4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate

C16H14N3O4S- — CID 7150539

IUPAC4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate
SMILESCCC(=O)N1N=C(c2cccs2)C[C@H]1c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H15N3O4S/c1-2-16(21)18-13(9-12(17-18)15-4-3-7-24-15)11-8-10(19(22)23)5-6-14(11)20/h3-8,13,20H,2,9H2,1H3/p-1/t13-/m0/s1
InChIKeyWUJQCBQAKUHWKM-ZDUSSCGKSA-M
MW344.37 g/mol
LogP2.82
Rot. Bonds4

About 4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate

4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate (PubChem CID 7150539) has the molecular formula C16H14N3O4S- and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate.

Molecular Properties

Compound Name4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate
PubChem CID7150539
Molecular FormulaC16H14N3O4S-
Molecular Weight344.37 g/mol
Exact Mass344.07
IUPAC Name4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate
SMILESCCC(=O)N1N=C(c2cccs2)C[C@H]1c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H15N3O4S/c1-2-16(21)18-13(9-12(17-18)15-4-3-7-24-15)11-8-10(19(22)23)5-6-14(11)20/h3-8,13,20H,2,9H2,1H3/p-1/t13-/m0/s1
InChIKeyWUJQCBQAKUHWKM-ZDUSSCGKSA-M
XLogP2.82
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
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-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2959830
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271
1-(2-methoxyethyl)-1-[2-[(3S)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea
CID 93129318
3-fluoro-N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93129193
1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 124885826
N-(2-methoxyethyl)-N-[2-[(3R)-3-(3-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 93129185
4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7390141
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
1-[(3S)-3-(4-fluorophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 973158
5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7470962
[(3R)-3-(2-hydroxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 7393554
1-[(3S)-5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 100659692

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate?
The IUPAC name of 4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate (CID 7150539) is 4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate.
What is the SMILES notation for 4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate?
The canonical SMILES for 4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate is CCC(=O)N1N=C(c2cccs2)C[C@H]1c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate?
The InChIKey is WUJQCBQAKUHWKM-ZDUSSCGKSA-M. The full InChI is InChI=1S/C16H15N3O4S/c1-2-16(21)18-13(9-12(17-18)15-4-3-7-24-15)11-8-10(19(22)23)5-6-14(11)20/h3-8,13,20H,2,9H2,1H3/p-1/t13-/m0/s1.
What are the key properties of 4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate?
4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate has a molecular weight of 344.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate is sourced from PubChem (CID 7150539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).