N-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine

C17H24N6O2 — CID 75496969

IUPACN-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
SMILESCC(C)(C)c1[nH]ncc1CN1CCC(Nc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C17H24N6O2/c1-17(2,3)16-12(8-19-21-16)10-22-7-6-13(11-22)20-15-5-4-14(9-18-15)23(24)25/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyJXMNYVIUXMSVBV-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.70
Rot. Bonds5

About N-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine

N-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine (PubChem CID 75496969) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
PubChem CID75496969
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC NameN-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
SMILESCC(C)(C)c1[nH]ncc1CN1CCC(Nc2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C17H24N6O2/c1-17(2,3)16-12(8-19-21-16)10-22-7-6-13(11-22)20-15-5-4-14(9-18-15)23(24)25/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyJXMNYVIUXMSVBV-UHFFFAOYSA-N
XLogP2.70
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
5-fluoro-2-[[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methyl]benzonitrile
CID 97076768
5-nitro-N-[1-(1,2-oxazol-3-ylmethyl)pyrrolidin-3-yl]pyridin-2-amine
CID 71986749
N-[(3R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901084
N-[(3R)-1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 95901073
5-nitro-N-(1-propylpiperidin-4-yl)pyridin-2-amine
CID 60667091
(1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 95901077
N-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine
CID 75469640
N-methyl-2-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 32884003
5-nitro-N-[(3S)-1-[[(2S)-oxan-2-yl]methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 96519854
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-nitropyridin-2-amine
CID 47054301
2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride
CID 120704609

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine?
The IUPAC name of N-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine (CID 75496969) is N-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine is CC(C)(C)c1[nH]ncc1CN1CCC(Nc2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of N-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine?
The InChIKey is JXMNYVIUXMSVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-17(2,3)16-12(8-19-21-16)10-22-7-6-13(11-22)20-15-5-4-14(9-18-15)23(24)25/h4-5,8-9,13H,6-7,10-11H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of N-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine?
N-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine has a molecular weight of 344.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-nitropyridin-2-amine is sourced from PubChem (CID 75496969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).