1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea

C17H19ClFN5O2S — CID 19445753

IUPAC1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea
SMILESCCn1ncc(NC(=S)Nc2ccc(F)c(Cl)c2)c1C(=O)N1CCOCC1
InChIInChI=1S/C17H19ClFN5O2S/c1-2-24-15(16(25)23-5-7-26-8-6-23)14(10-20-24)22-17(27)21-11-3-4-13(19)12(18)9-11/h3-4,9-10H,2,5-8H2,1H3,(H2,21,22,27)
InChIKeyGKNKKSNTGJBLMV-UHFFFAOYSA-N
MW411.89 g/mol
LogP2.98
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea (PubChem CID 19445753) has the molecular formula C17H19ClFN5O2S and a molecular weight of 411.89 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea
PubChem CID19445753
Molecular FormulaC17H19ClFN5O2S
Molecular Weight411.89 g/mol
Exact Mass411.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea
SMILESCCn1ncc(NC(=S)Nc2ccc(F)c(Cl)c2)c1C(=O)N1CCOCC1
InChIInChI=1S/C17H19ClFN5O2S/c1-2-24-15(16(25)23-5-7-26-8-6-23)14(10-20-24)22-17(27)21-11-3-4-13(19)12(18)9-11/h3-4,9-10H,2,5-8H2,1H3,(H2,21,22,27)
InChIKeyGKNKKSNTGJBLMV-UHFFFAOYSA-N
XLogP2.98
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide
CID 19338846
4-[(3-chloro-4-methylphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide
CID 17270322
3-(4-chlorophenyl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19509579
3-(2,4-dichlorophenyl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19510190
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]acetamide
CID 19521175
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea
CID 19445755
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)thiourea
CID 9095606
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-4-methoxybenzamide
CID 19338897
4-amino-N-(3-chloro-4-fluorophenyl)-1-ethylpyrazole-5-carboxamide
CID 65357288
3,4-diethoxy-N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]benzamide
CID 19338842
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519310
4-[[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496360

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea (CID 19445753) is 1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea is CCn1ncc(NC(=S)Nc2ccc(F)c(Cl)c2)c1C(=O)N1CCOCC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea?
The InChIKey is GKNKKSNTGJBLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5O2S/c1-2-24-15(16(25)23-5-7-26-8-6-23)14(10-20-24)22-17(27)21-11-3-4-13(19)12(18)9-11/h3-4,9-10H,2,5-8H2,1H3,(H2,21,22,27).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea has a molecular weight of 411.89 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).