N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide

C14H21N3O3S — CID 97311808

IUPACN-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC2CCC2)cnn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H21N3O3S/c1-10-13(14(18)15-7-11-3-2-4-11)8-16-17(10)12-5-6-21(19,20)9-12/h8,11-12H,2-7,9H2,1H3,(H,15,18)/t12-/m0/s1
InChIKeyBINRLLKQWKRSRE-LBPRGKRZSA-N
MW311.41 g/mol
LogP1.08
Rot. Bonds4

About N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide

N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide (PubChem CID 97311808) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide
PubChem CID97311808
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC2CCC2)cnn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H21N3O3S/c1-10-13(14(18)15-7-11-3-2-4-11)8-16-17(10)12-5-6-21(19,20)9-12/h8,11-12H,2-7,9H2,1H3,(H,15,18)/t12-/m0/s1
InChIKeyBINRLLKQWKRSRE-LBPRGKRZSA-N
XLogP1.08
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide
CID 97313449
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 94237847
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide
CID 94237851
N-cyclopentyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 75357656
N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383613
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide
CID 97314724
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide
CID 110383680
N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383689
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 110383617
N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383673
N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383720
N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383674

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide (CID 97311808) is N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)NCC2CCC2)cnn1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide?
The InChIKey is BINRLLKQWKRSRE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-10-13(14(18)15-7-11-3-2-4-11)8-16-17(10)12-5-6-21(19,20)9-12/h8,11-12H,2-7,9H2,1H3,(H,15,18)/t12-/m0/s1.
What are the key properties of N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide?
N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 97311808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).