2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid

C27H24Cl2N6O7S — CID 86650914

IUPAC2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid
SMILESCC(NC(=O)c1cc(Cl)ccc1NC(=O)C1CC(c2cc([N+](=O)[O-])ccc2S(=O)(=O)O)=NN1c1ncccc1Cl)C1CC1
InChIInChI=1S/C27H24Cl2N6O7S/c1-14(15-4-5-15)31-26(36)19-11-16(28)6-8-21(19)32-27(37)23-13-22(33-34(23)25-20(29)3-2-10-30-25)18-12-17(35(38)39)7-9-24(18)43(40,41)42/h2-3,6-12,14-15,23H,4-5,13H2,1H3,(H,31,36)(H,32,37)(H,40,41,42)
InChIKeyNLKRGXQQDNDFDG-UHFFFAOYSA-N
MW647.50 g/mol
LogP4.69
Rot. Bonds9

About 2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid

2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid (PubChem CID 86650914) has the molecular formula C27H24Cl2N6O7S and a molecular weight of 647.50 g/mol. Its IUPAC name is 2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid
PubChem CID86650914
Molecular FormulaC27H24Cl2N6O7S
Molecular Weight647.50 g/mol
Exact Mass646.08
IUPAC Name2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid
SMILESCC(NC(=O)c1cc(Cl)ccc1NC(=O)C1CC(c2cc([N+](=O)[O-])ccc2S(=O)(=O)O)=NN1c1ncccc1Cl)C1CC1
InChIInChI=1S/C27H24Cl2N6O7S/c1-14(15-4-5-15)31-26(36)19-11-16(28)6-8-21(19)32-27(37)23-13-22(33-34(23)25-20(29)3-2-10-30-25)18-12-17(35(38)39)7-9-24(18)43(40,41)42/h2-3,6-12,14-15,23H,4-5,13H2,1H3,(H,31,36)(H,32,37)(H,40,41,42)
InChIKeyNLKRGXQQDNDFDG-UHFFFAOYSA-N
XLogP4.69
TPSA184.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.50
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid?
The IUPAC name of 2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid (CID 86650914) is 2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid?
The canonical SMILES for 2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid is CC(NC(=O)c1cc(Cl)ccc1NC(=O)C1CC(c2cc([N+](=O)[O-])ccc2S(=O)(=O)O)=NN1c1ncccc1Cl)C1CC1.
What is the InChIKey of 2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid?
The InChIKey is NLKRGXQQDNDFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N6O7S/c1-14(15-4-5-15)31-26(36)19-11-16(28)6-8-21(19)32-27(37)23-13-22(33-34(23)25-20(29)3-2-10-30-25)18-12-17(35(38)39)7-9-24(18)43(40,41)42/h2-3,6-12,14-15,23H,4-5,13H2,1H3,(H,31,36)(H,32,37)(H,40,41,42).
What are the key properties of 2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid?
2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid has a molecular weight of 647.50 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid is sourced from PubChem (CID 86650914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).