1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea

C20H19ClN4O — CID 86966975

IUPAC1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea
SMILESO=C(NCc1cccc(-n2cccn2)c1)NC1CCc2cc(Cl)ccc21
InChIInChI=1S/C20H19ClN4O/c21-16-6-7-18-15(12-16)5-8-19(18)24-20(26)22-13-14-3-1-4-17(11-14)25-10-2-9-23-25/h1-4,6-7,9-12,19H,5,8,13H2,(H2,22,24,26)
InChIKeyLORCIHMPAWQQMV-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.01
Rot. Bonds4

About 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea

1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 86966975) has the molecular formula C20H19ClN4O and a molecular weight of 366.85 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea
PubChem CID86966975
Molecular FormulaC20H19ClN4O
Molecular Weight366.85 g/mol
Exact Mass366.12
IUPAC Name1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea
SMILESO=C(NCc1cccc(-n2cccn2)c1)NC1CCc2cc(Cl)ccc21
InChIInChI=1S/C20H19ClN4O/c21-16-6-7-18-15(12-16)5-8-19(18)24-20(26)22-13-14-3-1-4-17(11-14)25-10-2-9-23-25/h1-4,6-7,9-12,19H,5,8,13H2,(H2,22,24,26)
InChIKeyLORCIHMPAWQQMV-UHFFFAOYSA-N
XLogP4.01
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea (CID 86966975) is 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea is O=C(NCc1cccc(-n2cccn2)c1)NC1CCc2cc(Cl)ccc21.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is LORCIHMPAWQQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O/c21-16-6-7-18-15(12-16)5-8-19(18)24-20(26)22-13-14-3-1-4-17(11-14)25-10-2-9-23-25/h1-4,6-7,9-12,19H,5,8,13H2,(H2,22,24,26).
What are the key properties of 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea has a molecular weight of 366.85 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 86966975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).