N-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C17H11ClF2N6OS — CID 162644073

IUPACN-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn[nH]c1-c1cc(Cl)ccc1SC(F)F)c1cnn2cccnc12
InChIInChI=1S/C17H11ClF2N6OS/c18-9-2-3-13(28-17(19)20)10(6-9)14-12(8-22-25-14)24-16(27)11-7-23-26-5-1-4-21-15(11)26/h1-8,17H,(H,22,25)(H,24,27)
InChIKeyRWKWIECPQOPKSS-UHFFFAOYSA-N
MW420.83 g/mol
LogP4.34
Rot. Bonds5

About N-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 162644073) has the molecular formula C17H11ClF2N6OS and a molecular weight of 420.83 g/mol. Its IUPAC name is N-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID162644073
Molecular FormulaC17H11ClF2N6OS
Molecular Weight420.83 g/mol
Exact Mass420.04
IUPAC NameN-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn[nH]c1-c1cc(Cl)ccc1SC(F)F)c1cnn2cccnc12
InChIInChI=1S/C17H11ClF2N6OS/c18-9-2-3-13(28-17(19)20)10(6-9)14-12(8-22-25-14)24-16(27)11-7-23-26-5-1-4-21-15(11)26/h1-8,17H,(H,22,25)(H,24,27)
InChIKeyRWKWIECPQOPKSS-UHFFFAOYSA-N
XLogP4.34
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 162644073) is N-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn[nH]c1-c1cc(Cl)ccc1SC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RWKWIECPQOPKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N6OS/c18-9-2-3-13(28-17(19)20)10(6-9)14-12(8-22-25-14)24-16(27)11-7-23-26-5-1-4-21-15(11)26/h1-8,17H,(H,22,25)(H,24,27).
What are the key properties of N-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 420.83 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 162644073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).