N-(3-aminopropyl)-N-benzyl-5-tert-butyl-1H-pyrazole-3-carboxamide

C18H26N4O — CID 120648409

IUPACN-(3-aminopropyl)-N-benzyl-5-tert-butyl-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N(CCCN)Cc2ccccc2)n[nH]1
InChIInChI=1S/C18H26N4O/c1-18(2,3)16-12-15(20-21-16)17(23)22(11-7-10-19)13-14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13,19H2,1-3H3,(H,20,21)
InChIKeyMQANYRWKSPHIKX-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.70
Rot. Bonds6

About N-(3-aminopropyl)-N-benzyl-5-tert-butyl-1H-pyrazole-3-carboxamide

N-(3-aminopropyl)-N-benzyl-5-tert-butyl-1H-pyrazole-3-carboxamide (PubChem CID 120648409) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-5-tert-butyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-5-tert-butyl-1H-pyrazole-3-carboxamide
PubChem CID120648409
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC NameN-(3-aminopropyl)-N-benzyl-5-tert-butyl-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N(CCCN)Cc2ccccc2)n[nH]1
InChIInChI=1S/C18H26N4O/c1-18(2,3)16-12-15(20-21-16)17(23)22(11-7-10-19)13-14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13,19H2,1-3H3,(H,20,21)
InChIKeyMQANYRWKSPHIKX-UHFFFAOYSA-N
XLogP2.70
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-pentyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 90120721
N-(3-aminopropyl)-N-benzyl-1-methylpyrazole-3-carboxamide
CID 107365593
N-(3-aminopropyl)-N-benzyl-2-tert-butylsulfanylacetamide
CID 107365756
N-(3-aminopropyl)-N-benzyl-4-methylbenzamide
CID 107365954
5-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
CID 78880740
N-(2-aminoethyl)-N-[(2-methylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 144610886
1-(3-aminopropyl)-1-benzyl-3,3-dimethylurea
CID 107366332
N-(3-aminopropyl)-N-benzyl-3-hydroxypyridine-2-carboxamide
CID 107366166
N-(3-aminopropyl)-N-benzyl-6-methylpyridine-3-carboxamide;dihydrochloride
CID 120649613
N-(3-aminopropyl)-N-benzyl-6-oxo-1H-pyridine-3-carboxamide
CID 107365742
4-acetyl-N-(3-aminopropyl)-N-benzylthiophene-2-carboxamide
CID 120649352
N-(3-aminopropyl)-N-benzyl-3,5-dimethoxybenzamide;hydrochloride
CID 120649276

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-5-tert-butyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-5-tert-butyl-1H-pyrazole-3-carboxamide (CID 120648409) is N-(3-aminopropyl)-N-benzyl-5-tert-butyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-5-tert-butyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-5-tert-butyl-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)N(CCCN)Cc2ccccc2)n[nH]1.
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-5-tert-butyl-1H-pyrazole-3-carboxamide?
The InChIKey is MQANYRWKSPHIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c1-18(2,3)16-12-15(20-21-16)17(23)22(11-7-10-19)13-14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13,19H2,1-3H3,(H,20,21).
What are the key properties of N-(3-aminopropyl)-N-benzyl-5-tert-butyl-1H-pyrazole-3-carboxamide?
N-(3-aminopropyl)-N-benzyl-5-tert-butyl-1H-pyrazole-3-carboxamide has a molecular weight of 314.43 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-benzyl-5-tert-butyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 120648409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).