4-(1-tert-butyl-5-methylpyrazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate

C17H31N3O2 — CID 177150519

IUPAC4-(1-tert-butyl-5-methylpyrazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate
SMILESCc1cc(C(C)CC(C)OC(=O)NC(C)C)nn1C(C)(C)C
InChIInChI=1S/C17H31N3O2/c1-11(2)18-16(21)22-14(5)9-12(3)15-10-13(4)20(19-15)17(6,7)8/h10-12,14H,9H2,1-8H3,(H,18,21)
InChIKeyFHXFNYMJCQSHNU-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.96
Rot. Bonds5

About 4-(1-tert-butyl-5-methylpyrazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate

4-(1-tert-butyl-5-methylpyrazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate (PubChem CID 177150519) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 4-(1-tert-butyl-5-methylpyrazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name4-(1-tert-butyl-5-methylpyrazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate
PubChem CID177150519
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name4-(1-tert-butyl-5-methylpyrazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate
SMILESCc1cc(C(C)CC(C)OC(=O)NC(C)C)nn1C(C)(C)C
InChIInChI=1S/C17H31N3O2/c1-11(2)18-16(21)22-14(5)9-12(3)15-10-13(4)20(19-15)17(6,7)8/h10-12,14H,9H2,1-8H3,(H,18,21)
InChIKeyFHXFNYMJCQSHNU-UHFFFAOYSA-N
XLogP3.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-cyclohexylcarbamate
CID 44589815
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
CID 154616768
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 177076402
Trans-[4-(3,5-Diethyl-pyrazol-1-ylmethyl)-cyclohexyl]-carbamic acid tert-butyl ester
CID 67363805
[3-(5-amino-1-tert-butylpyrazol-3-yl)cyclobutyl] N-cyclobutylcarbamate
CID 68522476
methyl N-[3-[3-[(1R)-1-(cyclopropylamino)ethyl]-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate
CID 118313496
[1-[4-[(3,5-Diethylpyrazol-1-yl)methyl]cyclohexyl]-2-methylpropan-2-yl] carbamate
CID 150973312
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-propylcarbamate
CID 154616609
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 154616674
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-propan-2-ylcarbamate
CID 154616815
[(1R,3S)-3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-ethylcarbamate
CID 154616892
[3-(5-amino-1-tert-butylpyrazol-3-yl)cyclopentyl] N-propylcarbamate
CID 155025475

Frequently Asked Questions

What is the IUPAC name of 4-(1-tert-butyl-5-methylpyrazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate?
The IUPAC name of 4-(1-tert-butyl-5-methylpyrazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate (CID 177150519) is 4-(1-tert-butyl-5-methylpyrazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate.
What is the SMILES notation for 4-(1-tert-butyl-5-methylpyrazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate?
The canonical SMILES for 4-(1-tert-butyl-5-methylpyrazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate is Cc1cc(C(C)CC(C)OC(=O)NC(C)C)nn1C(C)(C)C.
What is the InChIKey of 4-(1-tert-butyl-5-methylpyrazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate?
The InChIKey is FHXFNYMJCQSHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-11(2)18-16(21)22-14(5)9-12(3)15-10-13(4)20(19-15)17(6,7)8/h10-12,14H,9H2,1-8H3,(H,18,21).
What are the key properties of 4-(1-tert-butyl-5-methylpyrazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate?
4-(1-tert-butyl-5-methylpyrazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate has a molecular weight of 309.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butyl-5-methylpyrazol-3-yl)pentan-2-yl N-propan-2-ylcarbamate is sourced from PubChem (CID 177150519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).