1-tert-butyl-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide

C21H31N3O3 — CID 52908939

IUPAC1-tert-butyl-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)c2cc(C(C)C)n(C(C)(C)C)n2)c1
InChIInChI=1S/C21H31N3O3/c1-13(2)18-12-17(23-24(18)21(4,5)6)20(25)22-14(3)16-11-15(26-7)9-10-19(16)27-8/h9-14H,1-8H3,(H,22,25)/t14-/m1/s1
InChIKeyIJQBPLQNBYPMQL-CQSZACIVSA-N
MW373.50 g/mol
LogP4.27
Rot. Bonds6

About 1-tert-butyl-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide

1-tert-butyl-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 52908939) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-tert-butyl-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID52908939
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-tert-butyl-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)c2cc(C(C)C)n(C(C)(C)C)n2)c1
InChIInChI=1S/C21H31N3O3/c1-13(2)18-12-17(23-24(18)21(4,5)6)20(25)22-14(3)16-11-15(26-7)9-10-19(16)27-8/h9-14H,1-8H3,(H,22,25)/t14-/m1/s1
InChIKeyIJQBPLQNBYPMQL-CQSZACIVSA-N
XLogP4.27
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-2-phenyltriazole-4-carboxamide
CID 51207681
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
N-[1-(2,5-dimethoxyphenyl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449415
N-[1-(2,5-dimethoxyphenyl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508228
tert-butyl N-[1-(2,5-dimethoxyphenyl)ethyl]carbamate
CID 63790271
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 100712170
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3,4-dimethylbenzamide
CID 9477021
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 133160272
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluorobenzamide
CID 880770
3-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 1323549
4-amino-N-[1-(2,5-dimethoxyphenyl)ethyl]pyrimidine-2-carboxamide
CID 154797193
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-fluoro-4-methoxybenzamide
CID 22107778

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide (CID 52908939) is 1-tert-butyl-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide is COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(C(C)C)n(C(C)(C)C)n2)c1.
What is the InChIKey of 1-tert-butyl-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is IJQBPLQNBYPMQL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-13(2)18-12-17(23-24(18)21(4,5)6)20(25)22-14(3)16-11-15(26-7)9-10-19(16)27-8/h9-14H,1-8H3,(H,22,25)/t14-/m1/s1.
What are the key properties of 1-tert-butyl-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide?
1-tert-butyl-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 52908939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).