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

C28H24F2N8O4 — CID 146236232

IUPACN-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc4ccccc4cc3OC(F)F)n2)CC1
InChIInChI=1S/C28H24F2N8O4/c29-28(30)42-23-13-19-5-2-1-4-18(19)12-20(23)25-22(33-27(41)21-14-32-38-7-3-6-31-26(21)38)15-37(34-25)16-24(40)36-10-8-35(17-39)9-11-36/h1-7,12-15,17,28H,8-11,16H2,(H,33,41)
InChIKeyLTSVXWFKXSQDFN-UHFFFAOYSA-N
MW574.55 g/mol
LogP2.90
Rot. Bonds8

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

N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146236232) has the molecular formula C28H24F2N8O4 and a molecular weight of 574.55 g/mol. Its IUPAC name is N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146236232
Molecular FormulaC28H24F2N8O4
Molecular Weight574.55 g/mol
Exact Mass574.19
IUPAC NameN-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc4ccccc4cc3OC(F)F)n2)CC1
InChIInChI=1S/C28H24F2N8O4/c29-28(30)42-23-13-19-5-2-1-4-18(19)12-20(23)25-22(33-27(41)21-14-32-38-7-3-6-31-26(21)38)15-37(34-25)16-24(40)36-10-8-35(17-39)9-11-36/h1-7,12-15,17,28H,8-11,16H2,(H,33,41)
InChIKeyLTSVXWFKXSQDFN-UHFFFAOYSA-N
XLogP2.90
TPSA126.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.55
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146236232) is N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=CN1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc4ccccc4cc3OC(F)F)n2)CC1.
What is the InChIKey of N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LTSVXWFKXSQDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N8O4/c29-28(30)42-23-13-19-5-2-1-4-18(19)12-20(23)25-22(33-27(41)21-14-32-38-7-3-6-31-26(21)38)15-37(34-25)16-24(40)36-10-8-35(17-39)9-11-36/h1-7,12-15,17,28H,8-11,16H2,(H,33,41).
What are the key properties of N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 574.55 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146236232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).