1-[(3-cyanophenyl)methyl]-3-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]urea

C24H25N5O — CID 145000621

IUPAC1-[(3-cyanophenyl)methyl]-3-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]urea
SMILESCC1(C)CCc2c(-c3cccc(NC(=O)NCc4cccc(C#N)c4)c3)n[nH]c2C1
InChIInChI=1S/C24H25N5O/c1-24(2)10-9-20-21(13-24)28-29-22(20)18-7-4-8-19(12-18)27-23(30)26-15-17-6-3-5-16(11-17)14-25/h3-8,11-12H,9-10,13,15H2,1-2H3,(H,28,29)(H2,26,27,30)
InChIKeyBMFQYDNKMCGXBU-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.78
Rot. Bonds4

About 1-[(3-cyanophenyl)methyl]-3-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]urea

1-[(3-cyanophenyl)methyl]-3-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]urea (PubChem CID 145000621) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]urea
PubChem CID145000621
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]urea
SMILESCC1(C)CCc2c(-c3cccc(NC(=O)NCc4cccc(C#N)c4)c3)n[nH]c2C1
InChIInChI=1S/C24H25N5O/c1-24(2)10-9-20-21(13-24)28-29-22(20)18-7-4-8-19(12-18)27-23(30)26-15-17-6-3-5-16(11-17)14-25/h3-8,11-12H,9-10,13,15H2,1-2H3,(H,28,29)(H2,26,27,30)
InChIKeyBMFQYDNKMCGXBU-UHFFFAOYSA-N
XLogP4.78
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]-3-ethylurea
CID 144999837
N-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]pyrrolidine-1-carboxamide
CID 144999809
1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602485
1-(3-cyanophenyl)-3-[5-ethyl-3-(3-fluorophenyl)-1H-pyrazol-4-yl]urea
CID 42874335
1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936552
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea
CID 123686026
1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 47198183
1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 79451080
4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine
CID 145000230
1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea
CID 47070336
1-[(1-aminocyclobutyl)methyl]-3-(3-cyanophenyl)urea
CID 103352667

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]urea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]urea (CID 145000621) is 1-[(3-cyanophenyl)methyl]-3-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]urea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]urea is CC1(C)CCc2c(-c3cccc(NC(=O)NCc4cccc(C#N)c4)c3)n[nH]c2C1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]urea?
The InChIKey is BMFQYDNKMCGXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-24(2)10-9-20-21(13-24)28-29-22(20)18-7-4-8-19(12-18)27-23(30)26-15-17-6-3-5-16(11-17)14-25/h3-8,11-12H,9-10,13,15H2,1-2H3,(H,28,29)(H2,26,27,30).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]urea?
1-[(3-cyanophenyl)methyl]-3-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]urea has a molecular weight of 399.50 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]urea is sourced from PubChem (CID 145000621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).