1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride

C14H24ClN5O3 — CID 119646157

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)CCn2cc([N+](=O)[O-])cn2)CC1.Cl
InChIInChI=1S/C14H23N5O3.ClH/c1-2-15-9-12-3-6-17(7-4-12)14(20)5-8-18-11-13(10-16-18)19(21)22;/h10-12,15H,2-9H2,1H3;1H
InChIKeyNNNZWTDJVMWSCY-UHFFFAOYSA-N
MW345.83 g/mol
LogP1.45
Rot. Bonds7

About 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride

1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride (PubChem CID 119646157) has the molecular formula C14H24ClN5O3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
PubChem CID119646157
Molecular FormulaC14H24ClN5O3
Molecular Weight345.83 g/mol
Exact Mass345.16
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)CCn2cc([N+](=O)[O-])cn2)CC1.Cl
InChIInChI=1S/C14H23N5O3.ClH/c1-2-15-9-12-3-6-17(7-4-12)14(20)5-8-18-11-13(10-16-18)19(21)22;/h10-12,15H,2-9H2,1H3;1H
InChIKeyNNNZWTDJVMWSCY-UHFFFAOYSA-N
XLogP1.45
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 51.45
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

1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119644990
1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
CID 4769356
2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 80552392
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone;hydrochloride
CID 119646970
6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175651
1-[2-[methyl-[3-(4-nitropyrazol-1-yl)propanoyl]amino]acetyl]piperidine-4-carboxylic acid
CID 119236475
[4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119644172
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19558492
3-amino-N-[[1-[3-(4-nitropyrazol-1-yl)propanoyl]piperidin-2-yl]methyl]propanamide
CID 120579109
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 60573569

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride (CID 119646157) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride is CCNCC1CCN(C(=O)CCn2cc([N+](=O)[O-])cn2)CC1.Cl.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride?
The InChIKey is NNNZWTDJVMWSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3.ClH/c1-2-15-9-12-3-6-17(7-4-12)14(20)5-8-18-11-13(10-16-18)19(21)22;/h10-12,15H,2-9H2,1H3;1H.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride?
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride has a molecular weight of 345.83 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119646157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).