N-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide

C15H21N5O3S — CID 91639012

IUPACN-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
SMILESCCn1nc(C)c(-c2cc(C(=O)NC3CCS(=O)(=O)C3)[nH]n2)c1C
InChIInChI=1S/C15H21N5O3S/c1-4-20-10(3)14(9(2)19-20)12-7-13(18-17-12)15(21)16-11-5-6-24(22,23)8-11/h7,11H,4-6,8H2,1-3H3,(H,16,21)(H,17,18)
InChIKeyNOPDFVCADNZJGE-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.83
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide

N-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide (PubChem CID 91639012) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
PubChem CID91639012
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
SMILESCCn1nc(C)c(-c2cc(C(=O)NC3CCS(=O)(=O)C3)[nH]n2)c1C
InChIInChI=1S/C15H21N5O3S/c1-4-20-10(3)14(9(2)19-20)12-7-13(18-17-12)15(21)16-11-5-6-24(22,23)8-11/h7,11H,4-6,8H2,1-3H3,(H,16,21)(H,17,18)
InChIKeyNOPDFVCADNZJGE-UHFFFAOYSA-N
XLogP0.83
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 97264964
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135855466
ethyl 4-[[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
CID 78880710
4-amino-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-5-carboxamide
CID 65357083
2-(3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 45148400
N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 46977654
5-N-(1,1-dioxothiolan-3-yl)-1-ethyl-3-methylpyrazole-4,5-diamine
CID 66011811
4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide
CID 45147682
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 35334633
3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide
CID 127319581
N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 94550055
N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide
CID 110691263

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide (CID 91639012) is N-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide is CCn1nc(C)c(-c2cc(C(=O)NC3CCS(=O)(=O)C3)[nH]n2)c1C.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is NOPDFVCADNZJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S/c1-4-20-10(3)14(9(2)19-20)12-7-13(18-17-12)15(21)16-11-5-6-24(22,23)8-11/h7,11H,4-6,8H2,1-3H3,(H,16,21)(H,17,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide?
N-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91639012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).