1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea

C16H20Cl2N4O2 — CID 47076618

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea
SMILESCc1cc(NC(=O)N(CCCO)Cc2ccc(Cl)c(Cl)c2)n(C)n1
InChIInChI=1S/C16H20Cl2N4O2/c1-11-8-15(21(2)20-11)19-16(24)22(6-3-7-23)10-12-4-5-13(17)14(18)9-12/h4-5,8-9,23H,3,6-7,10H2,1-2H3,(H,19,24)
InChIKeyGACZNUGDDYGTED-UHFFFAOYSA-N
MW371.27 g/mol
LogP3.45
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea

1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea (PubChem CID 47076618) has the molecular formula C16H20Cl2N4O2 and a molecular weight of 371.27 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea
PubChem CID47076618
Molecular FormulaC16H20Cl2N4O2
Molecular Weight371.27 g/mol
Exact Mass370.10
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea
SMILESCc1cc(NC(=O)N(CCCO)Cc2ccc(Cl)c(Cl)c2)n(C)n1
InChIInChI=1S/C16H20Cl2N4O2/c1-11-8-15(21(2)20-11)19-16(24)22(6-3-7-23)10-12-4-5-13(17)14(18)9-12/h4-5,8-9,23H,3,6-7,10H2,1-2H3,(H,19,24)
InChIKeyGACZNUGDDYGTED-UHFFFAOYSA-N
XLogP3.45
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea (CID 47076618) is 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea is Cc1cc(NC(=O)N(CCCO)Cc2ccc(Cl)c(Cl)c2)n(C)n1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea?
The InChIKey is GACZNUGDDYGTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4O2/c1-11-8-15(21(2)20-11)19-16(24)22(6-3-7-23)10-12-4-5-13(17)14(18)9-12/h4-5,8-9,23H,3,6-7,10H2,1-2H3,(H,19,24).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea?
1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea has a molecular weight of 371.27 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea is sourced from PubChem (CID 47076618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).