1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine

C16H18F3N5O2 — CID 133340954

IUPAC1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
SMILESCn1cc(N2CCCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)C2)cn1
InChIInChI=1S/C16H18F3N5O2/c1-22-10-13(8-20-22)23-6-2-3-12(9-23)21-11-4-5-15(24(25)26)14(7-11)16(17,18)19/h4-5,7-8,10,12,21H,2-3,6,9H2,1H3
InChIKeyZRSOCLRWLZCJIQ-UHFFFAOYSA-N
MW369.35 g/mol
LogP3.43
Rot. Bonds4

About 1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine

1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine (PubChem CID 133340954) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
PubChem CID133340954
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC Name1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
SMILESCn1cc(N2CCCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)C2)cn1
InChIInChI=1S/C16H18F3N5O2/c1-22-10-13(8-20-22)23-6-2-3-12(9-23)21-11-4-5-15(24(25)26)14(7-11)16(17,18)19/h4-5,7-8,10,12,21H,2-3,6,9H2,1H3
InChIKeyZRSOCLRWLZCJIQ-UHFFFAOYSA-N
XLogP3.43
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine
CID 133330169
1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 61211812
1-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]piperidin-3-amine
CID 133330179
1-(1-methylpyrazol-4-yl)-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-3-amine
CID 133330013
N-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 97221881
N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63319110
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide
CID 133354781
2-(1-methylpyrazol-4-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
CID 133340806
5-[[(3S)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]pyridine-2-carbonitrile
CID 99848388
5-bromo-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]pyridin-3-amine
CID 75494330
1-methyl-N-(3-methyl-4-nitrophenyl)piperidin-3-amine
CID 61211811

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine (CID 133340954) is 1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine is Cn1cc(N2CCCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)C2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine?
The InChIKey is ZRSOCLRWLZCJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2/c1-22-10-13(8-20-22)23-6-2-3-12(9-23)21-11-4-5-15(24(25)26)14(7-11)16(17,18)19/h4-5,7-8,10,12,21H,2-3,6,9H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine?
1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine has a molecular weight of 369.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine is sourced from PubChem (CID 133340954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).