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

C17H12ClF2N7O2 — CID 118533896

IUPAC2-amino-N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cccnc2c1C(=O)Nc1cn[nH]c1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C17H12ClF2N7O2/c18-8-2-3-11(29-17(19)20)9(6-8)13-10(7-23-25-13)24-16(28)12-14(21)26-27-5-1-4-22-15(12)27/h1-7,17H,(H2,21,26)(H,23,25)(H,24,28)
InChIKeyXHIOCQXKIGYBIL-UHFFFAOYSA-N
MW419.78 g/mol
LogP3.21
Rot. Bonds5

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

2-amino-N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118533896) has the molecular formula C17H12ClF2N7O2 and a molecular weight of 419.78 g/mol. Its IUPAC name is 2-amino-N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118533896
Molecular FormulaC17H12ClF2N7O2
Molecular Weight419.78 g/mol
Exact Mass419.07
IUPAC Name2-amino-N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cccnc2c1C(=O)Nc1cn[nH]c1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C17H12ClF2N7O2/c18-8-2-3-11(29-17(19)20)9(6-8)13-10(7-23-25-13)24-16(28)12-14(21)26-27-5-1-4-22-15(12)27/h1-7,17H,(H2,21,26)(H,23,25)(H,24,28)
InChIKeyXHIOCQXKIGYBIL-UHFFFAOYSA-N
XLogP3.21
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.78
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118533896) is 2-amino-N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cccnc2c1C(=O)Nc1cn[nH]c1-c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-amino-N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XHIOCQXKIGYBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N7O2/c18-8-2-3-11(29-17(19)20)9(6-8)13-10(7-23-25-13)24-16(28)12-14(21)26-27-5-1-4-22-15(12)27/h1-7,17H,(H2,21,26)(H,23,25)(H,24,28).
What are the key properties of 2-amino-N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 419.78 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118533896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).