1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea

C13H18ClN7OS — CID 4777126

IUPAC1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)CCn2cc(Cl)cn2)c1C
InChIInChI=1S/C13H18ClN7OS/c1-3-21-9(2)11(7-16-21)17-13(23)19-18-12(22)4-5-20-8-10(14)6-15-20/h6-8H,3-5H2,1-2H3,(H,18,22)(H2,17,19,23)
InChIKeyHVMUFAVLVBXWDY-UHFFFAOYSA-N
MW355.86 g/mol
LogP1.47
Rot. Bonds5

About 1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea

1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (PubChem CID 4777126) has the molecular formula C13H18ClN7OS and a molecular weight of 355.86 g/mol. Its IUPAC name is 1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
PubChem CID4777126
Molecular FormulaC13H18ClN7OS
Molecular Weight355.86 g/mol
Exact Mass355.10
IUPAC Name1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)CCn2cc(Cl)cn2)c1C
InChIInChI=1S/C13H18ClN7OS/c1-3-21-9(2)11(7-16-21)17-13(23)19-18-12(22)4-5-20-8-10(14)6-15-20/h6-8H,3-5H2,1-2H3,(H,18,22)(H2,17,19,23)
InChIKeyHVMUFAVLVBXWDY-UHFFFAOYSA-N
XLogP1.47
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-Ethyl-5-methyl-1H-pyrazol-4-YL)-2-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]propanoyl}-1-hydrazinecarbothioamide
CID 4777356
N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-2-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl}hydrazinecarbothioamide hydrochloride
CID 45928651
N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]hydrazinecarbothioamide
CID 3461296
N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(3-methyl-1H-pyrazol-1-yl)acetyl]hydrazinecarbothioamide
CID 4774937
N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]hydrazinecarbothioamide
CID 4775048
2-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)hydrazinecarbothioamide
CID 4777007
N-(1-Ethyl-5-methyl-1H-pyrazol-4-YL)-2-[3-(4-nitro-1H-pyrazol-1-YL)propanoyl]-1-hydrazinecarbothioamide
CID 4777067
N-(1-Ethyl-5-methyl-1H-pyrazol-4-YL)-2-[2-(4-methyl-1H-pyrazol-1-YL)acetyl]-1-hydrazinecarbothioamide
CID 4777069
N-(1-Ethyl-5-methyl-1H-pyrazol-4-YL)-2-[2-(5-methyl-1H-pyrazol-1-YL)acetyl]-1-hydrazinecarbothioamide
CID 4777095
2-[(4-chloro-1-ethyl-1H-pyrazol-3-yl)carbonyl]-N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)hydrazinecarbothioamide
CID 4777192
1-(1-Ethyl-5-methylpyrazol-4-yl)-3-[(1-ethylpyrazole-4-carbonyl)amino]thiourea
CID 4777220
2-[3-(3,5-Dimethyl-1H-pyrazol-1-YL)propanoyl]-N-(1-ethyl-5-methyl-1H-pyrazol-4-YL)-1-hydrazinecarbothioamide
CID 4777230

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (CID 4777126) is 1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is CCn1ncc(NC(=S)NNC(=O)CCn2cc(Cl)cn2)c1C.
What is the InChIKey of 1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The InChIKey is HVMUFAVLVBXWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN7OS/c1-3-21-9(2)11(7-16-21)17-13(23)19-18-12(22)4-5-20-8-10(14)6-15-20/h6-8H,3-5H2,1-2H3,(H,18,22)(H2,17,19,23).
What are the key properties of 1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea has a molecular weight of 355.86 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is sourced from PubChem (CID 4777126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).