1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride

C12H23ClN4O — CID 119429695

IUPAC1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride
SMILESCNCCCNC(=O)c1cnn(C(C)(C)C)c1.Cl
InChIInChI=1S/C12H22N4O.ClH/c1-12(2,3)16-9-10(8-15-16)11(17)14-7-5-6-13-4;/h8-9,13H,5-7H2,1-4H3,(H,14,17);1H
InChIKeyVJXOOERQEFDQPJ-UHFFFAOYSA-N
MW274.80 g/mol
LogP1.40
Rot. Bonds5

About 1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride

1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride (PubChem CID 119429695) has the molecular formula C12H23ClN4O and a molecular weight of 274.80 g/mol. Its IUPAC name is 1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride
PubChem CID119429695
Molecular FormulaC12H23ClN4O
Molecular Weight274.80 g/mol
Exact Mass274.16
IUPAC Name1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride
SMILESCNCCCNC(=O)c1cnn(C(C)(C)C)c1.Cl
InChIInChI=1S/C12H22N4O.ClH/c1-12(2,3)16-9-10(8-15-16)11(17)14-7-5-6-13-4;/h8-9,13H,5-7H2,1-4H3,(H,14,17);1H
InChIKeyVJXOOERQEFDQPJ-UHFFFAOYSA-N
XLogP1.40
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-N-(3-pyrrolidin-1-ylpropyl)pyrazole-4-carboxamide
CID 51085868
1-tert-butyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]pyrazole-4-carboxamide
CID 94836244
N-(1-amino-2-methylpropan-2-yl)-1-tert-butylpyrazole-4-carboxamide;hydrochloride
CID 119521550
4-methyl-N-[3-(methylamino)propyl]benzamide
CID 18336628
N-[3-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119432211
1-tert-butyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119510024
1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide
CID 132968619
3,4-dichloro-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429508
1-tert-butylpyrazole-4-carbonyl chloride
CID 130058183
2-amino-1-(1-tert-butylpyrazol-4-yl)ethanone
CID 84732384
6-(1-tert-butylpyrazol-4-yl)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 4116151
1-tert-butyl-N-[(2R)-2-methyl-3-piperidin-1-ylpropyl]pyrazole-4-carboxamide
CID 94823248

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride (CID 119429695) is 1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride is CNCCCNC(=O)c1cnn(C(C)(C)C)c1.Cl.
What is the InChIKey of 1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride?
The InChIKey is VJXOOERQEFDQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O.ClH/c1-12(2,3)16-9-10(8-15-16)11(17)14-7-5-6-13-4;/h8-9,13H,5-7H2,1-4H3,(H,14,17);1H.
What are the key properties of 1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride?
1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride has a molecular weight of 274.80 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119429695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).