2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide

C23H23ClN4O2S — CID 134398559

IUPAC2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide
SMILESO=C(NSc1ccccc1)c1ccc(-n2ccc(OCC(C3CC3)C3CC3)n2)nc1Cl
InChIInChI=1S/C23H23ClN4O2S/c24-22-18(23(29)27-31-17-4-2-1-3-5-17)10-11-20(25-22)28-13-12-21(26-28)30-14-19(15-6-7-15)16-8-9-16/h1-5,10-13,15-16,19H,6-9,14H2,(H,27,29)
InChIKeyUEVNIILAELOVKC-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.17
Rot. Bonds9

About 2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide

2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide (PubChem CID 134398559) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide
PubChem CID134398559
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide
SMILESO=C(NSc1ccccc1)c1ccc(-n2ccc(OCC(C3CC3)C3CC3)n2)nc1Cl
InChIInChI=1S/C23H23ClN4O2S/c24-22-18(23(29)27-31-17-4-2-1-3-5-17)10-11-20(25-22)28-13-12-21(26-28)30-14-19(15-6-7-15)16-8-9-16/h1-5,10-13,15-16,19H,6-9,14H2,(H,27,29)
InChIKeyUEVNIILAELOVKC-UHFFFAOYSA-N
XLogP5.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide (CID 134398559) is 2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide is O=C(NSc1ccccc1)c1ccc(-n2ccc(OCC(C3CC3)C3CC3)n2)nc1Cl.
What is the InChIKey of 2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide?
The InChIKey is UEVNIILAELOVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c24-22-18(23(29)27-31-17-4-2-1-3-5-17)10-11-20(25-22)28-13-12-21(26-28)30-14-19(15-6-7-15)16-8-9-16/h1-5,10-13,15-16,19H,6-9,14H2,(H,27,29).
What are the key properties of 2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide?
2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide has a molecular weight of 454.98 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(2,2-dicyclopropylethoxy)pyrazol-1-yl]-N-phenylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 134398559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).