N-(4-tert-butylphenyl)sulfanyl-4-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-7-amine

C20H22ClN3S — CID 118200677

IUPACN-(4-tert-butylphenyl)sulfanyl-4-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-7-amine
SMILESCC(C)(C)c1ccc(SNc2ccc(Cl)c3cc(C4CC4)nn23)cc1
InChIInChI=1S/C20H22ClN3S/c1-20(2,3)14-6-8-15(9-7-14)25-23-19-11-10-16(21)18-12-17(13-4-5-13)22-24(18)19/h6-13,23H,4-5H2,1-3H3
InChIKeyMXECLYWUCYJTJL-UHFFFAOYSA-N
MW371.94 g/mol
LogP6.28
Rot. Bonds4

About N-(4-tert-butylphenyl)sulfanyl-4-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-7-amine

N-(4-tert-butylphenyl)sulfanyl-4-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-7-amine (PubChem CID 118200677) has the molecular formula C20H22ClN3S and a molecular weight of 371.94 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)sulfanyl-4-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-7-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)sulfanyl-4-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-7-amine
PubChem CID118200677
Molecular FormulaC20H22ClN3S
Molecular Weight371.94 g/mol
Exact Mass371.12
IUPAC NameN-(4-tert-butylphenyl)sulfanyl-4-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-7-amine
SMILESCC(C)(C)c1ccc(SNc2ccc(Cl)c3cc(C4CC4)nn23)cc1
InChIInChI=1S/C20H22ClN3S/c1-20(2,3)14-6-8-15(9-7-14)25-23-19-11-10-16(21)18-12-17(13-4-5-13)22-24(18)19/h6-13,23H,4-5H2,1-3H3
InChIKeyMXECLYWUCYJTJL-UHFFFAOYSA-N
XLogP6.28
TPSA29.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.94
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)sulfanyl-4-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-7-amine?
The IUPAC name of N-(4-tert-butylphenyl)sulfanyl-4-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-7-amine (CID 118200677) is N-(4-tert-butylphenyl)sulfanyl-4-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-7-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)sulfanyl-4-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-7-amine?
The canonical SMILES for N-(4-tert-butylphenyl)sulfanyl-4-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-7-amine is CC(C)(C)c1ccc(SNc2ccc(Cl)c3cc(C4CC4)nn23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)sulfanyl-4-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-7-amine?
The InChIKey is MXECLYWUCYJTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3S/c1-20(2,3)14-6-8-15(9-7-14)25-23-19-11-10-16(21)18-12-17(13-4-5-13)22-24(18)19/h6-13,23H,4-5H2,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)sulfanyl-4-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-7-amine?
N-(4-tert-butylphenyl)sulfanyl-4-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-7-amine has a molecular weight of 371.94 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)sulfanyl-4-chloro-2-cyclopropylpyrazolo[1,5-a]pyridin-7-amine is sourced from PubChem (CID 118200677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).