3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine

C18H25N5O2 — CID 120782169

IUPAC3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine
SMILESCn1cc(CN2CCC(N)C(C)(C)C2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H25N5O2/c1-18(2)12-22(9-8-16(18)19)11-14-10-21(3)20-17(14)13-4-6-15(7-5-13)23(24)25/h4-7,10,16H,8-9,11-12,19H2,1-3H3
InChIKeyHEKOFZKTFHQZOS-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.55
Rot. Bonds4

About 3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine

3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine (PubChem CID 120782169) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine
PubChem CID120782169
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine
SMILESCn1cc(CN2CCC(N)C(C)(C)C2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H25N5O2/c1-18(2)12-22(9-8-16(18)19)11-14-10-21(3)20-17(14)13-4-6-15(7-5-13)23(24)25/h4-7,10,16H,8-9,11-12,19H2,1-3H3
InChIKeyHEKOFZKTFHQZOS-UHFFFAOYSA-N
XLogP2.55
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.55
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'}

Analyze 3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.4]nonane
CID 120907960
1-[1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967804
3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine
CID 120781639
3,3-dimethyl-1-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]piperidin-4-amine
CID 120782167
3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 120776219
1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine
CID 120781925
3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine
CID 120782034
3-(4-ethylpiperazin-1-yl)-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 119108015
1-[(2-ethylphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 114267620
1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781865
1-[(2,3-dimethylphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781919
3-cyclohexyloxy-N-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 119107855

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine?
The IUPAC name of 3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine (CID 120782169) is 3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine?
The canonical SMILES for 3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine is Cn1cc(CN2CCC(N)C(C)(C)C2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine?
The InChIKey is HEKOFZKTFHQZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-18(2)12-22(9-8-16(18)19)11-14-10-21(3)20-17(14)13-4-6-15(7-5-13)23(24)25/h4-7,10,16H,8-9,11-12,19H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine?
3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine has a molecular weight of 343.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 120782169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).