2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine

C18H19N7O2 — CID 69150109

IUPAC2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine
SMILESC[C@H](Nc1ccc([N+](=O)[O-])c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccn1
InChIInChI=1S/C18H19N7O2/c1-11(13-4-2-3-9-19-13)20-16-8-7-15(25(26)27)18(21-16)22-17-10-14(23-24-17)12-5-6-12/h2-4,7-12H,5-6H2,1H3,(H3,20,21,22,23,24)/t11-/m0/s1
InChIKeyRPLIPRAQGHCJDI-NSHDSACASA-N
MW365.40 g/mol
LogP3.90
Rot. Bonds7

About 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine

2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine (PubChem CID 69150109) has the molecular formula C18H19N7O2 and a molecular weight of 365.40 g/mol. Its IUPAC name is 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine
PubChem CID69150109
Molecular FormulaC18H19N7O2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Name2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine
SMILESC[C@H](Nc1ccc([N+](=O)[O-])c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccn1
InChIInChI=1S/C18H19N7O2/c1-11(13-4-2-3-9-19-13)20-16-8-7-15(25(26)27)18(21-16)22-17-10-14(23-24-17)12-5-6-12/h2-4,7-12H,5-6H2,1H3,(H3,20,21,22,23,24)/t11-/m0/s1
InChIKeyRPLIPRAQGHCJDI-NSHDSACASA-N
XLogP3.90
TPSA121.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.90
H-Bond Donors ≤ 53
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 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine?
The IUPAC name of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine (CID 69150109) is 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine.
What is the SMILES notation for 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine?
The canonical SMILES for 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine is C[C@H](Nc1ccc([N+](=O)[O-])c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccn1.
What is the InChIKey of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine?
The InChIKey is RPLIPRAQGHCJDI-NSHDSACASA-N. The full InChI is InChI=1S/C18H19N7O2/c1-11(13-4-2-3-9-19-13)20-16-8-7-15(25(26)27)18(21-16)22-17-10-14(23-24-17)12-5-6-12/h2-4,7-12H,5-6H2,1H3,(H3,20,21,22,23,24)/t11-/m0/s1.
What are the key properties of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine?
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine has a molecular weight of 365.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-nitro-6-N-[(1S)-1-pyridin-2-ylethyl]pyridine-2,6-diamine is sourced from PubChem (CID 69150109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).