(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone

C17H19ClN4O3 — CID 108732160

IUPAC(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone
SMILESCC(C)(C)n1ncc2c1CCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)C2
InChIInChI=1S/C17H19ClN4O3/c1-17(2,3)21-15-6-7-20(10-11(15)9-19-21)16(23)13-8-12(22(24)25)4-5-14(13)18/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyVKXPYWNSKOYAED-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.40
Rot. Bonds2

About (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone

(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone (PubChem CID 108732160) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone
PubChem CID108732160
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone
SMILESCC(C)(C)n1ncc2c1CCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)C2
InChIInChI=1S/C17H19ClN4O3/c1-17(2,3)21-15-6-7-20(10-11(15)9-19-21)16(23)13-8-12(22(24)25)4-5-14(13)18/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyVKXPYWNSKOYAED-UHFFFAOYSA-N
XLogP3.40
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone
CID 108732144
(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(5-methylfuran-2-yl)methanone
CID 108732245
(2-chloro-5-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581675
(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 108732113
(2-chloro-5-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 28787276
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
5-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-propan-2-ylisoindole-1,3-dione
CID 108755616
(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 115686859
(2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 165435939
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone?
The IUPAC name of (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone (CID 108732160) is (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone.
What is the SMILES notation for (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone?
The canonical SMILES for (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone is CC(C)(C)n1ncc2c1CCN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)C2.
What is the InChIKey of (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone?
The InChIKey is VKXPYWNSKOYAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-17(2,3)21-15-6-7-20(10-11(15)9-19-21)16(23)13-8-12(22(24)25)4-5-14(13)18/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone?
(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone has a molecular weight of 362.82 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2-chloro-5-nitrophenyl)methanone is sourced from PubChem (CID 108732160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).