4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide

C10H13ClN4O2S — CID 789768

IUPAC4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)NC(=S)N2CCOCC2)n1
InChIInChI=1S/C10H13ClN4O2S/c1-14-6-7(11)8(13-14)9(16)12-10(18)15-2-4-17-5-3-15/h6H,2-5H2,1H3,(H,12,16,18)
InChIKeyMXTYOLFFDSAKJX-UHFFFAOYSA-N
MW288.76 g/mol
LogP0.42
Rot. Bonds1

About 4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide

4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide (PubChem CID 789768) has the molecular formula C10H13ClN4O2S and a molecular weight of 288.76 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide
PubChem CID789768
Molecular FormulaC10H13ClN4O2S
Molecular Weight288.76 g/mol
Exact Mass288.04
IUPAC Name4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)NC(=S)N2CCOCC2)n1
InChIInChI=1S/C10H13ClN4O2S/c1-14-6-7(11)8(13-14)9(16)12-10(18)15-2-4-17-5-3-15/h6H,2-5H2,1H3,(H,12,16,18)
InChIKeyMXTYOLFFDSAKJX-UHFFFAOYSA-N
XLogP0.42
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-Chloro-2-methylpyrazol-3-yl)-morpholin-4-ylmethanone
CID 6470292
4-chloro-1-ethyl-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19263455
4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)-1H-pyrazole-5-carboxamide
CID 1105446
ethyl 4-{[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]carbamothioyl}piperazine-1-carboxylate
CID 1114511
4-chloro-1-methyl-N-(thiomorpholin-4-ylcarbonothioyl)-1H-pyrazole-3-carboxamide
CID 716962
4-chloro-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide
CID 1224900
1-[(4-Chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea
CID 3392098
(4-chloro-1-methyl-1H-pyrazol-5-yl)(2,6-dimethylmorpholin-4-yl)methanone
CID 4592769
4-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]-2,6-dimethylmorpholine
CID 4769162
4-[(4-chloro-1-ethyl-1H-pyrazol-3-yl)carbonyl]-2,6-dimethylmorpholine
CID 19575131
4-iodo-1-methyl-N-[(4-methylpiperazin-1-yl)carbonothioyl]-1H-pyrazole-3-carboxamide
CID 1224901
4-chloro-1-methyl-N-(morpholin-4-yl)-1H-pyrazole-5-carboxamide
CID 4767815

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide (CID 789768) is 4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide is Cn1cc(Cl)c(C(=O)NC(=S)N2CCOCC2)n1.
What is the InChIKey of 4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide?
The InChIKey is MXTYOLFFDSAKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2S/c1-14-6-7(11)8(13-14)9(16)12-10(18)15-2-4-17-5-3-15/h6H,2-5H2,1H3,(H,12,16,18).
What are the key properties of 4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide?
4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide has a molecular weight of 288.76 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide is sourced from PubChem (CID 789768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).