N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide

C14H24N4O3S — CID 110383613

IUPACN-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCCN(C)C)cnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24N4O3S/c1-11-13(14(19)15-6-4-7-17(2)3)9-16-18(11)12-5-8-22(20,21)10-12/h9,12H,4-8,10H2,1-3H3,(H,15,19)
InChIKeyIJSYJCOWQMTXAW-UHFFFAOYSA-N
MW328.44 g/mol
LogP0.23
Rot. Bonds6

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

N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide (PubChem CID 110383613) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
PubChem CID110383613
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC NameN-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCCN(C)C)cnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24N4O3S/c1-11-13(14(19)15-6-4-7-17(2)3)9-16-18(11)12-5-8-22(20,21)10-12/h9,12H,4-8,10H2,1-3H3,(H,15,19)
InChIKeyIJSYJCOWQMTXAW-UHFFFAOYSA-N
XLogP0.23
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 94237847
N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide
CID 97311808
N-cyclopentyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 75357656
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide
CID 94237851
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-[2-(1H-indol-3-yl)ethyl]-5-methylpyrazole-4-carboxamide
CID 110383643
1-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(3R)-oxan-3-yl]methyl]pyrazole-4-carboxamide
CID 97313449
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide
CID 110383680
N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383674
5-cyclopropyl-N-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008630
N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383689
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide
CID 110390778

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide (CID 110383613) is N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)NCCCN(C)C)cnn1C1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide?
The InChIKey is IJSYJCOWQMTXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-11-13(14(19)15-6-4-7-17(2)3)9-16-18(11)12-5-8-22(20,21)10-12/h9,12H,4-8,10H2,1-3H3,(H,15,19).
What are the key properties of N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide?
N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide has a molecular weight of 328.44 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 110383613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).