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

C22H20F2N6O3S — CID 135379157

IUPACN-[5-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn[nH]c1-c1ccc(SC2CC(OC(F)F)CCO2)cc1)c1cnn2cccnc12
InChIInChI=1S/C22H20F2N6O3S/c23-22(24)33-14-6-9-32-18(10-14)34-15-4-2-13(3-5-15)19-17(12-26-29-19)28-21(31)16-11-27-30-8-1-7-25-20(16)30/h1-5,7-8,11-12,14,18,22H,6,9-10H2,(H,26,29)(H,28,31)
InChIKeyTZAQCTHHBSAQRE-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.21
Rot. Bonds7

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

N-[5-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135379157) has the molecular formula C22H20F2N6O3S and a molecular weight of 486.50 g/mol. Its IUPAC name is N-[5-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135379157
Molecular FormulaC22H20F2N6O3S
Molecular Weight486.50 g/mol
Exact Mass486.13
IUPAC NameN-[5-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn[nH]c1-c1ccc(SC2CC(OC(F)F)CCO2)cc1)c1cnn2cccnc12
InChIInChI=1S/C22H20F2N6O3S/c23-22(24)33-14-6-9-32-18(10-14)34-15-4-2-13(3-5-15)19-17(12-26-29-19)28-21(31)16-11-27-30-8-1-7-25-20(16)30/h1-5,7-8,11-12,14,18,22H,6,9-10H2,(H,26,29)(H,28,31)
InChIKeyTZAQCTHHBSAQRE-UHFFFAOYSA-N
XLogP4.21
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[5-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135379157) is N-[5-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[5-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[5-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn[nH]c1-c1ccc(SC2CC(OC(F)F)CCO2)cc1)c1cnn2cccnc12.
What is the InChIKey of N-[5-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is TZAQCTHHBSAQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O3S/c23-22(24)33-14-6-9-32-18(10-14)34-15-4-2-13(3-5-15)19-17(12-26-29-19)28-21(31)16-11-27-30-8-1-7-25-20(16)30/h1-5,7-8,11-12,14,18,22H,6,9-10H2,(H,26,29)(H,28,31).
What are the key properties of N-[5-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[5-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 486.50 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[4-(difluoromethoxy)oxan-2-yl]sulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135379157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).