N-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide

C23H34N4O2 — CID 42610477

IUPACN-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide
SMILESCC1CCC(C)N1CCCOc1ccc(-n2cc(C(=O)NC(C)(C)C)cn2)cc1
InChIInChI=1S/C23H34N4O2/c1-17-7-8-18(2)26(17)13-6-14-29-21-11-9-20(10-12-21)27-16-19(15-24-27)22(28)25-23(3,4)5/h9-12,15-18H,6-8,13-14H2,1-5H3,(H,25,28)
InChIKeyULYGNJDYFKUSCV-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.04
Rot. Bonds7

About N-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide

N-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide (PubChem CID 42610477) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide
PubChem CID42610477
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC NameN-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide
SMILESCC1CCC(C)N1CCCOc1ccc(-n2cc(C(=O)NC(C)(C)C)cn2)cc1
InChIInChI=1S/C23H34N4O2/c1-17-7-8-18(2)26(17)13-6-14-29-21-11-9-20(10-12-21)27-16-19(15-24-27)22(28)25-23(3,4)5/h9-12,15-18H,6-8,13-14H2,1-5H3,(H,25,28)
InChIKeyULYGNJDYFKUSCV-UHFFFAOYSA-N
XLogP4.04
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride
CID 66933342
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxamide
CID 59541712
1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid
CID 152783651
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone
CID 58186900
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate
CID 142763044
[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone
CID 74819977
N-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]pyridine-3-carboxamide
CID 59541709
1-[1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]pyrrolidin-2-one
CID 59541716
4-butoxy-N-tert-butylbenzamide
CID 60643031
N-(1-amino-2-cyclopropylpropan-2-yl)-1-(4-chlorophenyl)pyrazole-4-carboxamide
CID 119574896
2,5-dimethyl-1-(3-phenoxypropyl)pyrrolidine
CID 123293615
N-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-amine
CID 143805675

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide (CID 42610477) is N-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide is CC1CCC(C)N1CCCOc1ccc(-n2cc(C(=O)NC(C)(C)C)cn2)cc1.
What is the InChIKey of N-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide?
The InChIKey is ULYGNJDYFKUSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-17-7-8-18(2)26(17)13-6-14-29-21-11-9-20(10-12-21)27-16-19(15-24-27)22(28)25-23(3,4)5/h9-12,15-18H,6-8,13-14H2,1-5H3,(H,25,28).
What are the key properties of N-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide?
N-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[4-[3-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 42610477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).