N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine

C16H19F2N5O3 — CID 133330169

IUPACN-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine
SMILESCn1cc(N2CCCC(Nc3ccc([N+](=O)[O-])c(OC(F)F)c3)C2)cn1
InChIInChI=1S/C16H19F2N5O3/c1-21-10-13(8-19-21)22-6-2-3-12(9-22)20-11-4-5-14(23(24)25)15(7-11)26-16(17)18/h4-5,7-8,10,12,16,20H,2-3,6,9H2,1H3
InChIKeyFEHWLOIECPGNIK-UHFFFAOYSA-N
MW367.36 g/mol
LogP3.01
Rot. Bonds6

About N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine

N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine (PubChem CID 133330169) has the molecular formula C16H19F2N5O3 and a molecular weight of 367.36 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine
PubChem CID133330169
Molecular FormulaC16H19F2N5O3
Molecular Weight367.36 g/mol
Exact Mass367.15
IUPAC NameN-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine
SMILESCn1cc(N2CCCC(Nc3ccc([N+](=O)[O-])c(OC(F)F)c3)C2)cn1
InChIInChI=1S/C16H19F2N5O3/c1-21-10-13(8-19-21)22-6-2-3-12(9-22)20-11-4-5-14(23(24)25)15(7-11)26-16(17)18/h4-5,7-8,10,12,16,20H,2-3,6,9H2,1H3
InChIKeyFEHWLOIECPGNIK-UHFFFAOYSA-N
XLogP3.01
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.01
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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Related Compounds

1-(1-methylpyrazol-4-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 133340954
cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine
CID 100638219
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
trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol
CID 133495377
N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine
CID 133430442
N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine
CID 133325739
5-[[(3S)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]pyridine-2-carbonitrile
CID 99848388
3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
CID 133424663
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
2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 133330073

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine?
The IUPAC name of N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine (CID 133330169) is N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine?
The canonical SMILES for N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine is Cn1cc(N2CCCC(Nc3ccc([N+](=O)[O-])c(OC(F)F)c3)C2)cn1.
What is the InChIKey of N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine?
The InChIKey is FEHWLOIECPGNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O3/c1-21-10-13(8-19-21)22-6-2-3-12(9-22)20-11-4-5-14(23(24)25)15(7-11)26-16(17)18/h4-5,7-8,10,12,16,20H,2-3,6,9H2,1H3.
What are the key properties of N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine?
N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine has a molecular weight of 367.36 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-4-nitrophenyl]-1-(1-methylpyrazol-4-yl)piperidin-3-amine is sourced from PubChem (CID 133330169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).