N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H23F2N7O2S — CID 139421555

IUPACN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNCCn1cc(NC(=O)C2=C3N=CC=CN3NC2)c(-c2cc(SC)ccc2OC(F)F)n1
InChIInChI=1S/C21H23F2N7O2S/c1-24-7-9-29-12-16(27-20(31)15-11-26-30-8-3-6-25-19(15)30)18(28-29)14-10-13(33-2)4-5-17(14)32-21(22)23/h3-6,8,10,12,21,24,26H,7,9,11H2,1-2H3,(H,27,31)
InChIKeyKDMKWOUAEZDOKB-UHFFFAOYSA-N
MW475.53 g/mol
LogP2.66
Rot. Bonds9

About N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 139421555) has the molecular formula C21H23F2N7O2S and a molecular weight of 475.53 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID139421555
Molecular FormulaC21H23F2N7O2S
Molecular Weight475.53 g/mol
Exact Mass475.16
IUPAC NameN-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNCCn1cc(NC(=O)C2=C3N=CC=CN3NC2)c(-c2cc(SC)ccc2OC(F)F)n1
InChIInChI=1S/C21H23F2N7O2S/c1-24-7-9-29-12-16(27-20(31)15-11-26-30-8-3-6-25-19(15)30)18(28-29)14-10-13(33-2)4-5-17(14)32-21(22)23/h3-6,8,10,12,21,24,26H,7,9,11H2,1-2H3,(H,27,31)
InChIKeyKDMKWOUAEZDOKB-UHFFFAOYSA-N
XLogP2.66
TPSA95.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]pyrazol-1-yl]acetate
CID 129164821
Tert-butyl 2-[4-amino-3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]pyrazol-1-yl]acetate
CID 129164826
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
methyl 4-[[1-[2-[3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]-4-[[(Z)-2-ethenyl-3-(ethylideneamino)but-2-enoyl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 129178268
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
(2E)-N-[3-[2-(difluoromethoxy)-5-(difluoromethyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-[1-(methylideneamino)pyrimidin-2-ylidene]propanamide
CID 138690572
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-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-oxo-2-[4-(thian-4-yl)piperazin-1-yl]ethyl]pyrazol-4-yl]formamide
CID 139421439
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 139421555) is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CNCCn1cc(NC(=O)C2=C3N=CC=CN3NC2)c(-c2cc(SC)ccc2OC(F)F)n1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KDMKWOUAEZDOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O2S/c1-24-7-9-29-12-16(27-20(31)15-11-26-30-8-3-6-25-19(15)30)18(28-29)14-10-13(33-2)4-5-17(14)32-21(22)23/h3-6,8,10,12,21,24,26H,7,9,11H2,1-2H3,(H,27,31).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139421555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).