N-(3-amino-3-oxopropyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H15ClF3N5O3 — CID 25073396

IUPACN-(3-amino-3-oxopropyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)CCNC(=O)c1cnn2cc(Cc3ccc(Cl)c(OC(F)(F)F)c3)cnc12
InChIInChI=1S/C18H15ClF3N5O3/c19-13-2-1-10(6-14(13)30-18(20,21)22)5-11-7-25-16-12(8-26-27(16)9-11)17(29)24-4-3-15(23)28/h1-2,6-9H,3-5H2,(H2,23,28)(H,24,29)
InChIKeyKQPOJKNPKMPGAJ-UHFFFAOYSA-N
MW441.80 g/mol
LogP2.48
Rot. Bonds7

About N-(3-amino-3-oxopropyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(3-amino-3-oxopropyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 25073396) has the molecular formula C18H15ClF3N5O3 and a molecular weight of 441.80 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID25073396
Molecular FormulaC18H15ClF3N5O3
Molecular Weight441.80 g/mol
Exact Mass441.08
IUPAC NameN-(3-amino-3-oxopropyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)CCNC(=O)c1cnn2cc(Cc3ccc(Cl)c(OC(F)(F)F)c3)cnc12
InChIInChI=1S/C18H15ClF3N5O3/c19-13-2-1-10(6-14(13)30-18(20,21)22)5-11-7-25-16-12(8-26-27(16)9-11)17(29)24-4-3-15(23)28/h1-2,6-9H,3-5H2,(H2,23,28)(H,24,29)
InChIKeyKQPOJKNPKMPGAJ-UHFFFAOYSA-N
XLogP2.48
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.80
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 25073396) is N-(3-amino-3-oxopropyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is NC(=O)CCNC(=O)c1cnn2cc(Cc3ccc(Cl)c(OC(F)(F)F)c3)cnc12.
What is the InChIKey of N-(3-amino-3-oxopropyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KQPOJKNPKMPGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O3/c19-13-2-1-10(6-14(13)30-18(20,21)22)5-11-7-25-16-12(8-26-27(16)9-11)17(29)24-4-3-15(23)28/h1-2,6-9H,3-5H2,(H2,23,28)(H,24,29).
What are the key properties of N-(3-amino-3-oxopropyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(3-amino-3-oxopropyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 441.80 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-6-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 25073396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).