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

C20H18F2N6O2S — CID 139421761

IUPACN-[5-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn[nH]c1-c1cc(SC2CC2)ccc1OC(F)F)C1=C2N=CC=CN2NC1
InChIInChI=1S/C20H18F2N6O2S/c21-20(22)30-16-5-4-12(31-11-2-3-11)8-13(16)17-15(10-24-27-17)26-19(29)14-9-25-28-7-1-6-23-18(14)28/h1,4-8,10-11,20,25H,2-3,9H2,(H,24,27)(H,26,29)
InChIKeyMZRCGTQSNFVWMN-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.50
Rot. Bonds7

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

N-[5-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 139421761) has the molecular formula C20H18F2N6O2S and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[5-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID139421761
Molecular FormulaC20H18F2N6O2S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC NameN-[5-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn[nH]c1-c1cc(SC2CC2)ccc1OC(F)F)C1=C2N=CC=CN2NC1
InChIInChI=1S/C20H18F2N6O2S/c21-20(22)30-16-5-4-12(31-11-2-3-11)8-13(16)17-15(10-24-27-17)26-19(29)14-9-25-28-7-1-6-23-18(14)28/h1,4-8,10-11,20,25H,2-3,9H2,(H,24,27)(H,26,29)
InChIKeyMZRCGTQSNFVWMN-UHFFFAOYSA-N
XLogP3.50
TPSA94.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178034
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(4-morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129178211
N-[5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135200229
N-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135200231
Methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-(1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 139421420
N-[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421426
N-[1-[2-[4-(3-cyanopropylamino)piperidin-1-yl]-2-oxoethyl]-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421440
N-[5-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421457
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[(3-hydroxycyclobutyl)amino]ethyl]pyrazol-4-yl]-2-methyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421540
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421553
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421555
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-[4-[2-(dimethylamino)ethyl-(2-oxoethyl)amino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139421561

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[5-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 139421761) is N-[5-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[5-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[5-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn[nH]c1-c1cc(SC2CC2)ccc1OC(F)F)C1=C2N=CC=CN2NC1.
What is the InChIKey of N-[5-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MZRCGTQSNFVWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2S/c21-20(22)30-16-5-4-12(31-11-2-3-11)8-13(16)17-15(10-24-27-17)26-19(29)14-9-25-28-7-1-6-23-18(14)28/h1,4-8,10-11,20,25H,2-3,9H2,(H,24,27)(H,26,29).
What are the key properties of N-[5-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[5-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 444.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-cyclopropylsulfanyl-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139421761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).