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

C23H22ClF2N9O3 — CID 118522694

IUPAC2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCNCC2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C23H22ClF2N9O3/c24-13-2-3-16(38-23(25)26)14(10-13)19-15(11-34(31-19)12-17(36)33-8-5-28-6-9-33)30-22(37)18-20(27)32-35-7-1-4-29-21(18)35/h1-4,7,10-11,23,28H,5-6,8-9,12H2,(H2,27,32)(H,30,37)
InChIKeyZOPZXYWZNFRGET-UHFFFAOYSA-N
MW545.94 g/mol
LogP2.11
Rot. Bonds7

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

2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522694) has the molecular formula C23H22ClF2N9O3 and a molecular weight of 545.94 g/mol. Its IUPAC name is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522694
Molecular FormulaC23H22ClF2N9O3
Molecular Weight545.94 g/mol
Exact Mass545.15
IUPAC Name2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCNCC2)nc1-c1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C23H22ClF2N9O3/c24-13-2-3-16(38-23(25)26)14(10-13)19-15(11-34(31-19)12-17(36)33-8-5-28-6-9-33)30-22(37)18-20(27)32-35-7-1-4-29-21(18)35/h1-4,7,10-11,23,28H,5-6,8-9,12H2,(H2,27,32)(H,30,37)
InChIKeyZOPZXYWZNFRGET-UHFFFAOYSA-N
XLogP2.11
TPSA144.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.94
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522694) is 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2CCNCC2)nc1-c1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZOPZXYWZNFRGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N9O3/c24-13-2-3-16(38-23(25)26)14(10-13)19-15(11-34(31-19)12-17(36)33-8-5-28-6-9-33)30-22(37)18-20(27)32-35-7-1-4-29-21(18)35/h1-4,7,10-11,23,28H,5-6,8-9,12H2,(H2,27,32)(H,30,37).
What are the key properties of 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 545.94 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).