7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one

C18H19N5O3 — CID 142346447

IUPAC7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one
SMILESCn1cc2c(=O)n(C)cc(-c3cc([N+](=O)[O-])ccc3NCC3CC3)c2n1
InChIInChI=1S/C18H19N5O3/c1-21-9-14(17-15(18(21)24)10-22(2)20-17)13-7-12(23(25)26)5-6-16(13)19-8-11-3-4-11/h5-7,9-11,19H,3-4,8H2,1-2H3
InChIKeyBAIAEOVOLKJNJT-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.67
Rot. Bonds5

About 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one

7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one (PubChem CID 142346447) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one
PubChem CID142346447
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one
SMILESCn1cc2c(=O)n(C)cc(-c3cc([N+](=O)[O-])ccc3NCC3CC3)c2n1
InChIInChI=1S/C18H19N5O3/c1-21-9-14(17-15(18(21)24)10-22(2)20-17)13-7-12(23(25)26)5-6-16(13)19-8-11-3-4-11/h5-7,9-11,19H,3-4,8H2,1-2H3
InChIKeyBAIAEOVOLKJNJT-UHFFFAOYSA-N
XLogP2.67
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one (CID 142346447) is 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one is Cn1cc2c(=O)n(C)cc(-c3cc([N+](=O)[O-])ccc3NCC3CC3)c2n1.
What is the InChIKey of 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one?
The InChIKey is BAIAEOVOLKJNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-21-9-14(17-15(18(21)24)10-22(2)20-17)13-7-12(23(25)26)5-6-16(13)19-8-11-3-4-11/h5-7,9-11,19H,3-4,8H2,1-2H3.
What are the key properties of 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one?
7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one has a molecular weight of 353.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethylpyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 142346447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).