1-[4-(diethylamino)butyl]-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]urea

C25H31N5O — CID 70015500

IUPAC1-[4-(diethylamino)butyl]-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]urea
SMILESCCN(CC)CCCCN(C(N)=O)c1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1
InChIInChI=1S/C25H31N5O/c1-3-29(4-2)15-7-8-16-30(25(26)31)20-13-11-18(12-14-20)23-22-17-19-9-5-6-10-21(19)24(22)28-27-23/h5-6,9-14H,3-4,7-8,15-17H2,1-2H3,(H2,26,31)(H,27,28)
InChIKeyYHCHHEWPDJPLLP-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.66
Rot. Bonds9

About 1-[4-(diethylamino)butyl]-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]urea

1-[4-(diethylamino)butyl]-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]urea (PubChem CID 70015500) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]urea
PubChem CID70015500
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name1-[4-(diethylamino)butyl]-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]urea
SMILESCCN(CC)CCCCN(C(N)=O)c1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1
InChIInChI=1S/C25H31N5O/c1-3-29(4-2)15-7-8-16-30(25(26)31)20-13-11-18(12-14-20)23-22-17-19-9-5-6-10-21(19)24(22)28-27-23/h5-6,9-14H,3-4,7-8,15-17H2,1-2H3,(H2,26,31)(H,27,28)
InChIKeyYHCHHEWPDJPLLP-UHFFFAOYSA-N
XLogP4.66
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]urea?
The IUPAC name of 1-[4-(diethylamino)butyl]-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]urea (CID 70015500) is 1-[4-(diethylamino)butyl]-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]urea?
The canonical SMILES for 1-[4-(diethylamino)butyl]-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]urea is CCN(CC)CCCCN(C(N)=O)c1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1.
What is the InChIKey of 1-[4-(diethylamino)butyl]-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]urea?
The InChIKey is YHCHHEWPDJPLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-3-29(4-2)15-7-8-16-30(25(26)31)20-13-11-18(12-14-20)23-22-17-19-9-5-6-10-21(19)24(22)28-27-23/h5-6,9-14H,3-4,7-8,15-17H2,1-2H3,(H2,26,31)(H,27,28).
What are the key properties of 1-[4-(diethylamino)butyl]-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]urea?
1-[4-(diethylamino)butyl]-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]urea has a molecular weight of 417.56 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-1-[4-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 70015500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).