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

C23H21ClF2N8O3 — CID 118522518

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCNCC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C23H21ClF2N8O3/c24-14-2-3-18(37-23(25)26)15(10-14)20-17(12-33(31-20)13-19(35)32-8-5-27-6-9-32)30-22(36)16-11-29-34-7-1-4-28-21(16)34/h1-4,7,10-12,23,27H,5-6,8-9,13H2,(H,30,36)
InChIKeyMMRQRZWQSKWKKI-UHFFFAOYSA-N
MW530.92 g/mol
LogP2.53
Rot. Bonds7

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

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 118522518) has the molecular formula C23H21ClF2N8O3 and a molecular weight of 530.92 g/mol. Its IUPAC name is 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 NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522518
Molecular FormulaC23H21ClF2N8O3
Molecular Weight530.92 g/mol
Exact Mass530.14
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(=O)N2CCNCC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C23H21ClF2N8O3/c24-14-2-3-18(37-23(25)26)15(10-14)20-17(12-33(31-20)13-19(35)32-8-5-27-6-9-32)30-22(36)16-11-29-34-7-1-4-28-21(16)34/h1-4,7,10-12,23,27H,5-6,8-9,13H2,(H,30,36)
InChIKeyMMRQRZWQSKWKKI-UHFFFAOYSA-N
XLogP2.53
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.92
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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 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 118522518) is 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 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 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 O=C(Nc1cn(CC(=O)N2CCNCC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of 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 MMRQRZWQSKWKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N8O3/c24-14-2-3-18(37-23(25)26)15(10-14)20-17(12-33(31-20)13-19(35)32-8-5-27-6-9-32)30-22(36)16-11-29-34-7-1-4-28-21(16)34/h1-4,7,10-12,23,27H,5-6,8-9,13H2,(H,30,36).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
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 530.92 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 118522518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).