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

C24H23ClF2N8O3 — CID 118522779

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C24H23ClF2N8O3/c1-32-7-9-33(10-8-32)20(36)14-34-13-18(30-23(37)17-12-29-35-6-2-5-28-22(17)35)21(31-34)16-11-15(25)3-4-19(16)38-24(26)27/h2-6,11-13,24H,7-10,14H2,1H3,(H,30,37)
InChIKeyZPMASVDJAKADPM-UHFFFAOYSA-N
MW544.95 g/mol
LogP2.87
Rot. Bonds7

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522779) has the molecular formula C24H23ClF2N8O3 and a molecular weight of 544.95 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522779
Molecular FormulaC24H23ClF2N8O3
Molecular Weight544.95 g/mol
Exact Mass544.15
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C24H23ClF2N8O3/c1-32-7-9-33(10-8-32)20(36)14-34-13-18(30-23(37)17-12-29-35-6-2-5-28-22(17)35)21(31-34)16-11-15(25)3-4-19(16)38-24(26)27/h2-6,11-13,24H,7-10,14H2,1H3,(H,30,37)
InChIKeyZPMASVDJAKADPM-UHFFFAOYSA-N
XLogP2.87
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.95
LogP ≤ 52.87
H-Bond Donors ≤ 51
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-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522779) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]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-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZPMASVDJAKADPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N8O3/c1-32-7-9-33(10-8-32)20(36)14-34-13-18(30-23(37)17-12-29-35-6-2-5-28-22(17)35)21(31-34)16-11-15(25)3-4-19(16)38-24(26)27/h2-6,11-13,24H,7-10,14H2,1H3,(H,30,37).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 544.95 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 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-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).