1-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea

C18H17N5OS — CID 3387984

IUPAC1-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea
SMILESN#Cc1cccc(Cn2cc(NC(=O)NCCc3cccs3)cn2)c1
InChIInChI=1S/C18H17N5OS/c19-10-14-3-1-4-15(9-14)12-23-13-16(11-21-23)22-18(24)20-7-6-17-5-2-8-25-17/h1-5,8-9,11,13H,6-7,12H2,(H2,20,22,24)
InChIKeyRVCCZFTWEPDTDD-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.23
Rot. Bonds6

About 1-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea

1-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea (PubChem CID 3387984) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea
PubChem CID3387984
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name1-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea
SMILESN#Cc1cccc(Cn2cc(NC(=O)NCCc3cccs3)cn2)c1
InChIInChI=1S/C18H17N5OS/c19-10-14-3-1-4-15(9-14)12-23-13-16(11-21-23)22-18(24)20-7-6-17-5-2-8-25-17/h1-5,8-9,11,13H,6-7,12H2,(H2,20,22,24)
InChIKeyRVCCZFTWEPDTDD-UHFFFAOYSA-N
XLogP3.23
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea (CID 3387984) is 1-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea is N#Cc1cccc(Cn2cc(NC(=O)NCCc3cccs3)cn2)c1.
What is the InChIKey of 1-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is RVCCZFTWEPDTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c19-10-14-3-1-4-15(9-14)12-23-13-16(11-21-23)22-18(24)20-7-6-17-5-2-8-25-17/h1-5,8-9,11,13H,6-7,12H2,(H2,20,22,24).
What are the key properties of 1-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea?
1-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 351.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 3387984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).