1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea

C22H21N5O3 — CID 143256519

IUPAC1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc3c(c2)OCO3)n(-c2cccc(C#N)c2)n1
InChIInChI=1S/C22H21N5O3/c1-2-3-6-17-12-21(27(26-17)18-7-4-5-15(10-18)13-23)25-22(28)24-16-8-9-19-20(11-16)30-14-29-19/h4-5,7-12H,2-3,6,14H2,1H3,(H2,24,25,28)
InChIKeyZNMTZRCXQFJGMZ-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.46
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea (PubChem CID 143256519) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea
PubChem CID143256519
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea
SMILESCCCCc1cc(NC(=O)Nc2ccc3c(c2)OCO3)n(-c2cccc(C#N)c2)n1
InChIInChI=1S/C22H21N5O3/c1-2-3-6-17-12-21(27(26-17)18-7-4-5-15(10-18)13-23)25-22(28)24-16-8-9-19-20(11-16)30-14-29-19/h4-5,7-12H,2-3,6,14H2,1H3,(H2,24,25,28)
InChIKeyZNMTZRCXQFJGMZ-UHFFFAOYSA-N
XLogP4.46
TPSA101.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea
CID 58851662
1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea
CID 46860052
3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057769
3-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 51158448
3-butyl-N-[2-(tert-butylsulfamoyl)phenyl]-1-(3-cyanophenyl)pyrazole-5-carboxamide
CID 10814550
1-(1,3-benzodioxol-5-yl)-3-hexylurea
CID 4107112
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
1-(1,3-benzodioxol-5-yl)-3-(dodecanoylamino)urea
CID 17268294
1-(1,3-benzodioxol-5-yl)-3-(3-hydroxyphenyl)urea
CID 108893703
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
1-[3-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(3-pyridin-3-yloxyphenyl)urea
CID 118500948

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea (CID 143256519) is 1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea is CCCCc1cc(NC(=O)Nc2ccc3c(c2)OCO3)n(-c2cccc(C#N)c2)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea?
The InChIKey is ZNMTZRCXQFJGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-2-3-6-17-12-21(27(26-17)18-7-4-5-15(10-18)13-23)25-22(28)24-16-8-9-19-20(11-16)30-14-29-19/h4-5,7-12H,2-3,6,14H2,1H3,(H2,24,25,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea has a molecular weight of 403.44 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[3-butyl-1-(3-cyanophenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 143256519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).