2-chloro-6-[3-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide

C21H23ClN6O2S — CID 134606314

IUPAC2-chloro-6-[3-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide
SMILESCc1nn(C)cc1SNC(=O)c1ccc(-n2ccc(OC(C3CC3)C3CC3)n2)nc1Cl
InChIInChI=1S/C21H23ClN6O2S/c1-12-16(11-27(2)24-12)31-26-21(29)15-7-8-17(23-20(15)22)28-10-9-18(25-28)30-19(13-3-4-13)14-5-6-14/h7-11,13-14,19H,3-6H2,1-2H3,(H,26,29)
InChIKeyNRJLQCPCGNDNRM-UHFFFAOYSA-N
MW458.98 g/mol
LogP3.97
Rot. Bonds8

About 2-chloro-6-[3-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide

2-chloro-6-[3-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide (PubChem CID 134606314) has the molecular formula C21H23ClN6O2S and a molecular weight of 458.98 g/mol. Its IUPAC name is 2-chloro-6-[3-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[3-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide
PubChem CID134606314
Molecular FormulaC21H23ClN6O2S
Molecular Weight458.98 g/mol
Exact Mass458.13
IUPAC Name2-chloro-6-[3-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide
SMILESCc1nn(C)cc1SNC(=O)c1ccc(-n2ccc(OC(C3CC3)C3CC3)n2)nc1Cl
InChIInChI=1S/C21H23ClN6O2S/c1-12-16(11-27(2)24-12)31-26-21(29)15-7-8-17(23-20(15)22)28-10-9-18(25-28)30-19(13-3-4-13)14-5-6-14/h7-11,13-14,19H,3-6H2,1-2H3,(H,26,29)
InChIKeyNRJLQCPCGNDNRM-UHFFFAOYSA-N
XLogP3.97
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.98
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[3-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide (CID 134606314) is 2-chloro-6-[3-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-[3-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[3-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide is Cc1nn(C)cc1SNC(=O)c1ccc(-n2ccc(OC(C3CC3)C3CC3)n2)nc1Cl.
What is the InChIKey of 2-chloro-6-[3-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide?
The InChIKey is NRJLQCPCGNDNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2S/c1-12-16(11-27(2)24-12)31-26-21(29)15-7-8-17(23-20(15)22)28-10-9-18(25-28)30-19(13-3-4-13)14-5-6-14/h7-11,13-14,19H,3-6H2,1-2H3,(H,26,29).
What are the key properties of 2-chloro-6-[3-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide?
2-chloro-6-[3-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide has a molecular weight of 458.98 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(dicyclopropylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 134606314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).