2-amino-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

C24H24ClF2N9O3 — CID 118522646

About 2-amino-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

2-amino-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 118522646) has the molecular formula C24H24ClF2N9O3 and a molecular weight of 559.97 g/mol. Its IUPAC name is 2-amino-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 Name: 2-amino-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: 118522646
• Molecular Formula: C24H24ClF2N9O3
• Molecular Weight: 559.97 g/mol
• Exact Mass: 559.17
• IUPAC Name: 2-amino-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
• SMILES: CN1CCN(C(=O)Cn2cc(NC(=O)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
• InChI: InChI=1S/C24H24ClF2N9O3/c1-33-7-9-34(10-8-33)18(37)13-35-12-16(20(31-35)15-11-14(25)3-4-17(15)39-24(26)27)30-23(38)19-21(28)32-36-6-2-5-29-22(19)36/h2-6,11-12,24H,7-10,13H2,1H3,(H2,28,32)(H,30,38)
• InChIKey: SJQVWQCQJMAYLI-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 135.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.97
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-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 2-amino-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 118522646) is 2-amino-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 2-amino-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 2-amino-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)c3c(N)nn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.

What is the InChIKey of 2-amino-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 SJQVWQCQJMAYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N9O3/c1-33-7-9-34(10-8-33)18(37)13-35-12-16(20(31-35)15-11-14(25)3-4-17(15)39-24(26)27)30-23(38)19-21(28)32-36-6-2-5-29-22(19)36/h2-6,11-12,24H,7-10,13H2,1H3,(H2,28,32)(H,30,38).

What are the key properties of 2-amino-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?

2-amino-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 559.97 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 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-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).