N-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H26F2N6O — CID 123302116

IUPACN-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(c1[nH]ncc1NC(=O)c1cnn2cccnc12)C1CCCC(C(C)(F)F)CC1
InChIInChI=1S/C21H26F2N6O/c1-13(14-5-3-6-15(8-7-14)21(2,22)23)18-17(12-25-28-18)27-20(30)16-11-26-29-10-4-9-24-19(16)29/h4,9-15H,3,5-8H2,1-2H3,(H,25,28)(H,27,30)
InChIKeyLCLGQRZALCYDQY-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.66
Rot. Bonds5

About N-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123302116) has the molecular formula C21H26F2N6O and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID123302116
Molecular FormulaC21H26F2N6O
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC NameN-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(c1[nH]ncc1NC(=O)c1cnn2cccnc12)C1CCCC(C(C)(F)F)CC1
InChIInChI=1S/C21H26F2N6O/c1-13(14-5-3-6-15(8-7-14)21(2,22)23)18-17(12-25-28-18)27-20(30)16-11-26-29-10-4-9-24-19(16)29/h4,9-15H,3,5-8H2,1-2H3,(H,25,28)(H,27,30)
InChIKeyLCLGQRZALCYDQY-UHFFFAOYSA-N
XLogP4.66
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123302116) is N-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(c1[nH]ncc1NC(=O)c1cnn2cccnc12)C1CCCC(C(C)(F)F)CC1.
What is the InChIKey of N-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LCLGQRZALCYDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N6O/c1-13(14-5-3-6-15(8-7-14)21(2,22)23)18-17(12-25-28-18)27-20(30)16-11-26-29-10-4-9-24-19(16)29/h4,9-15H,3,5-8H2,1-2H3,(H,25,28)(H,27,30).
What are the key properties of N-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123302116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).