N-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C15H13ClF4N6O — CID 19330309

IUPACN-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCCn1cc(Cl)cn1)c1cc2nc(C(F)F)cc(C(F)F)n2n1
InChIInChI=1S/C15H13ClF4N6O/c16-8-6-22-25(7-8)3-1-2-21-15(27)10-5-12-23-9(13(17)18)4-11(14(19)20)26(12)24-10/h4-7,13-14H,1-3H2,(H,21,27)
InChIKeyDVWGBHAKUJHZGE-UHFFFAOYSA-N
MW404.76 g/mol
LogP3.27
Rot. Bonds7

About N-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19330309) has the molecular formula C15H13ClF4N6O and a molecular weight of 404.76 g/mol. Its IUPAC name is N-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19330309
Molecular FormulaC15H13ClF4N6O
Molecular Weight404.76 g/mol
Exact Mass404.08
IUPAC NameN-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCCn1cc(Cl)cn1)c1cc2nc(C(F)F)cc(C(F)F)n2n1
InChIInChI=1S/C15H13ClF4N6O/c16-8-6-22-25(7-8)3-1-2-21-15(27)10-5-12-23-9(13(17)18)4-11(14(19)20)26(12)24-10/h4-7,13-14H,1-3H2,(H,21,27)
InChIKeyDVWGBHAKUJHZGE-UHFFFAOYSA-N
XLogP3.27
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.76
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19330309) is N-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCCCn1cc(Cl)cn1)c1cc2nc(C(F)F)cc(C(F)F)n2n1.
What is the InChIKey of N-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is DVWGBHAKUJHZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF4N6O/c16-8-6-22-25(7-8)3-1-2-21-15(27)10-5-12-23-9(13(17)18)4-11(14(19)20)26(12)24-10/h4-7,13-14H,1-3H2,(H,21,27).
What are the key properties of N-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 404.76 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloropyrazol-1-yl)propyl]-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19330309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).