2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline

C21H17N7O2 — CID 17023252

IUPAC2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nn(Cc2cccc(-c3nc4c5ccccc5ncn4n3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H17N7O2/c1-13-19(28(29)30)14(2)26(24-13)11-15-6-5-7-16(10-15)20-23-21-17-8-3-4-9-18(17)22-12-27(21)25-20/h3-10,12H,11H2,1-2H3
InChIKeyWPXDABUDUWNQBC-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.71
Rot. Bonds4

About 2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline

2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 17023252) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID17023252
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Name2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nn(Cc2cccc(-c3nc4c5ccccc5ncn4n3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H17N7O2/c1-13-19(28(29)30)14(2)26(24-13)11-15-6-5-7-16(10-15)20-23-21-17-8-3-4-9-18(17)22-12-27(21)25-20/h3-10,12H,11H2,1-2H3
InChIKeyWPXDABUDUWNQBC-UHFFFAOYSA-N
XLogP3.71
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline (CID 17023252) is 2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline is Cc1nn(Cc2cccc(-c3nc4c5ccccc5ncn4n3)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is WPXDABUDUWNQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2/c1-13-19(28(29)30)14(2)26(24-13)11-15-6-5-7-16(10-15)20-23-21-17-8-3-4-9-18(17)22-12-27(21)25-20/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline?
2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 399.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 17023252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).