pyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate

C25H22Cl2N6O5S — CID 87205758

IUPACpyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate
SMILESCN(C(=O)c1cc(Cl)ccc1NC(=O)C1CC(S(=O)(=O)Oc2ccncc2)=NN1c1ncccc1Cl)C1CC1
InChIInChI=1S/C25H22Cl2N6O5S/c1-32(16-5-6-16)25(35)18-13-15(26)4-7-20(18)30-24(34)21-14-22(31-33(21)23-19(27)3-2-10-29-23)39(36,37)38-17-8-11-28-12-9-17/h2-4,7-13,16,21H,5-6,14H2,1H3,(H,30,34)
InChIKeyCZSHANVANPVFNJ-UHFFFAOYSA-N
MW589.46 g/mol
LogP3.96
Rot. Bonds7

About pyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate

pyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate (PubChem CID 87205758) has the molecular formula C25H22Cl2N6O5S and a molecular weight of 589.46 g/mol. Its IUPAC name is pyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate.

Molecular Properties

Compound Namepyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate
PubChem CID87205758
Molecular FormulaC25H22Cl2N6O5S
Molecular Weight589.46 g/mol
Exact Mass588.07
IUPAC Namepyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate
SMILESCN(C(=O)c1cc(Cl)ccc1NC(=O)C1CC(S(=O)(=O)Oc2ccncc2)=NN1c1ncccc1Cl)C1CC1
InChIInChI=1S/C25H22Cl2N6O5S/c1-32(16-5-6-16)25(35)18-13-15(26)4-7-20(18)30-24(34)21-14-22(31-33(21)23-19(27)3-2-10-29-23)39(36,37)38-17-8-11-28-12-9-17/h2-4,7-13,16,21H,5-6,14H2,1H3,(H,30,34)
InChIKeyCZSHANVANPVFNJ-UHFFFAOYSA-N
XLogP3.96
TPSA134.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

pyridin-3-yl 3-[[2-bromo-4-chloro-6-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate
CID 87205717
[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl] pyridine-4-sulfonate
CID 87205704
2-[3-[[4-chloro-2-(1-cyclopropylethylcarbamoyl)phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazol-5-yl]-4-nitrobenzenesulfonic acid
CID 86650914
5-chloro-N-cyclopropyl-2-hydrazinyl-N-methylbenzamide
CID 62243364
CID 89038333
CID 89038333
CID 88848968
CID 88848968
methyl N-[[2,6-dichloro-3-[[2-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)-3,4-dihydropyrazole-3-carbonyl]amino]pyridine-4-carbonyl]amino]carbamate
CID 89231301
2-(2,4-dichlorophenoxy)-N-methyl-N-pyrrolidin-3-ylpyridine-3-carboxamide;dihydrochloride
CID 119554680
ethyl 2-(3-chloro-2-pyridinyl)-5-methylsulfonyloxy-3,4-dihydropyrazole-3-carboxylate
CID 166154467
5-bromo-N-[4-chloro-2-[(3-ethyl-1,1-dioxothietan-3-yl)carbamoyl]-6-methylphenyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide
CID 70863203
5-chloro-N-cyclobutyl-2-fluoro-N-methylbenzamide
CID 115649144
2-chloro-N-cycloheptyl-N-methylpyridine-3-carboxamide
CID 43409219

Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate?
The IUPAC name of pyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate (CID 87205758) is pyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate.
What is the SMILES notation for pyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate?
The canonical SMILES for pyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate is CN(C(=O)c1cc(Cl)ccc1NC(=O)C1CC(S(=O)(=O)Oc2ccncc2)=NN1c1ncccc1Cl)C1CC1.
What is the InChIKey of pyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate?
The InChIKey is CZSHANVANPVFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O5S/c1-32(16-5-6-16)25(35)18-13-15(26)4-7-20(18)30-24(34)21-14-22(31-33(21)23-19(27)3-2-10-29-23)39(36,37)38-17-8-11-28-12-9-17/h2-4,7-13,16,21H,5-6,14H2,1H3,(H,30,34).
What are the key properties of pyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate?
pyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate has a molecular weight of 589.46 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl 3-[[4-chloro-2-[cyclopropyl(methyl)carbamoyl]phenyl]carbamoyl]-2-(3-chloro-2-pyridinyl)-3,4-dihydropyrazole-5-sulfonate is sourced from PubChem (CID 87205758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).