propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate

C21H20N6O3 — CID 165415034

IUPACpropan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate
SMILESCC(C)OC(=O)c1c(C(=O)Nc2ccn3nc(-c4ccccc4)nc3c2)cnn1C
InChIInChI=1S/C21H20N6O3/c1-13(2)30-21(29)18-16(12-22-26(18)3)20(28)23-15-9-10-27-17(11-15)24-19(25-27)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,28)
InChIKeyJDHFFMJSIWQHIH-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.95
Rot. Bonds5

About propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate

propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate (PubChem CID 165415034) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate
PubChem CID165415034
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Namepropan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate
SMILESCC(C)OC(=O)c1c(C(=O)Nc2ccn3nc(-c4ccccc4)nc3c2)cnn1C
InChIInChI=1S/C21H20N6O3/c1-13(2)30-21(29)18-16(12-22-26(18)3)20(28)23-15-9-10-27-17(11-15)24-19(25-27)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,28)
InChIKeyJDHFFMJSIWQHIH-UHFFFAOYSA-N
XLogP2.95
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate?
The IUPAC name of propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate (CID 165415034) is propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate?
The canonical SMILES for propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate is CC(C)OC(=O)c1c(C(=O)Nc2ccn3nc(-c4ccccc4)nc3c2)cnn1C.
What is the InChIKey of propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate?
The InChIKey is JDHFFMJSIWQHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-13(2)30-21(29)18-16(12-22-26(18)3)20(28)23-15-9-10-27-17(11-15)24-19(25-27)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,28).
What are the key properties of propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate?
propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate is sourced from PubChem (CID 165415034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).