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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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).