N-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H10ClN5O5 — CID 164866815

IUPACN-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NCc1cc2cc(Cl)c3oc(=O)[nH]c(=O)c3c2o1)c1cnn2cccnc12
InChIInChI=1S/C18H10ClN5O5/c19-11-5-8-4-9(28-13(8)12-14(11)29-18(27)23-17(12)26)6-21-16(25)10-7-22-24-3-1-2-20-15(10)24/h1-5,7H,6H2,(H,21,25)(H,23,26,27)
InChIKeyJKCVONQFTQGXCW-UHFFFAOYSA-N
MW411.76 g/mol
LogP1.85
Rot. Bonds3

About N-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164866815) has the molecular formula C18H10ClN5O5 and a molecular weight of 411.76 g/mol. Its IUPAC name is N-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID164866815
Molecular FormulaC18H10ClN5O5
Molecular Weight411.76 g/mol
Exact Mass411.04
IUPAC NameN-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NCc1cc2cc(Cl)c3oc(=O)[nH]c(=O)c3c2o1)c1cnn2cccnc12
InChIInChI=1S/C18H10ClN5O5/c19-11-5-8-4-9(28-13(8)12-14(11)29-18(27)23-17(12)26)6-21-16(25)10-7-22-24-3-1-2-20-15(10)24/h1-5,7H,6H2,(H,21,25)(H,23,26,27)
InChIKeyJKCVONQFTQGXCW-UHFFFAOYSA-N
XLogP1.85
TPSA135.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.76
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164866815) is N-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(NCc1cc2cc(Cl)c3oc(=O)[nH]c(=O)c3c2o1)c1cnn2cccnc12.
What is the InChIKey of N-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JKCVONQFTQGXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN5O5/c19-11-5-8-4-9(28-13(8)12-14(11)29-18(27)23-17(12)26)6-21-16(25)10-7-22-24-3-1-2-20-15(10)24/h1-5,7H,6H2,(H,21,25)(H,23,26,27).
What are the key properties of N-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 411.76 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-7,9-dioxofuro[2,3-f][1,3]benzoxazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 164866815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).