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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Related Compounds

CID 134587348
CID 134587348
CID 134393531
CID 134393531
CID 134393539
CID 134393539
CID 134393618
CID 134393618
CID 139400064
CID 139400064
CID 139400093
CID 139400093
CID 139400129
CID 139400129
CID 139400154
CID 139400154
CID 139400165
CID 139400165
CID 139400196
CID 139400196
CID 139400232
CID 139400232
CID 139400302
CID 139400302

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).