7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one

C25H17Cl2N7O3 — CID 167443097

IUPAC7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one
SMILESCc1cc2n[nH]nc2c2c(=O)oc(-c3cc(COCc4ccc(Cl)cc4)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C25H17Cl2N7O3/c1-13-9-18-22(31-33-30-18)20-21(13)29-24(37-25(20)35)19-10-16(12-36-11-14-4-6-15(26)7-5-14)32-34(19)23-17(27)3-2-8-28-23/h2-10H,11-12H2,1H3,(H,30,31,33)
InChIKeyKJQYWTIMOHEMED-UHFFFAOYSA-N
MW534.36 g/mol
LogP5.04
Rot. Bonds6

About 7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one

7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one (PubChem CID 167443097) has the molecular formula C25H17Cl2N7O3 and a molecular weight of 534.36 g/mol. Its IUPAC name is 7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one.

Molecular Properties

Compound Name7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one
PubChem CID167443097
Molecular FormulaC25H17Cl2N7O3
Molecular Weight534.36 g/mol
Exact Mass533.08
IUPAC Name7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one
SMILESCc1cc2n[nH]nc2c2c(=O)oc(-c3cc(COCc4ccc(Cl)cc4)nn3-c3ncccc3Cl)nc12
InChIInChI=1S/C25H17Cl2N7O3/c1-13-9-18-22(31-33-30-18)20-21(13)29-24(37-25(20)35)19-10-16(12-36-11-14-4-6-15(26)7-5-14)32-34(19)23-17(27)3-2-8-28-23/h2-10H,11-12H2,1H3,(H,30,31,33)
InChIKeyKJQYWTIMOHEMED-UHFFFAOYSA-N
XLogP5.04
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.36
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one?
The IUPAC name of 7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one (CID 167443097) is 7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one.
What is the SMILES notation for 7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one?
The canonical SMILES for 7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one is Cc1cc2n[nH]nc2c2c(=O)oc(-c3cc(COCc4ccc(Cl)cc4)nn3-c3ncccc3Cl)nc12.
What is the InChIKey of 7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one?
The InChIKey is KJQYWTIMOHEMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N7O3/c1-13-9-18-22(31-33-30-18)20-21(13)29-24(37-25(20)35)19-10-16(12-36-11-14-4-6-15(26)7-5-14)32-34(19)23-17(27)3-2-8-28-23/h2-10H,11-12H2,1H3,(H,30,31,33).
What are the key properties of 7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one?
7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one has a molecular weight of 534.36 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(4-chlorophenyl)methoxymethyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-5-methyl-2H-triazolo[4,5-f][3,1]benzoxazin-9-one is sourced from PubChem (CID 167443097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).