1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea

C21H21N5O — CID 86996888

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea
SMILESCC(NC(=O)NCc1cnn(Cc2ccccc2)c1)c1ccc(C#N)cc1
InChIInChI=1S/C21H21N5O/c1-16(20-9-7-17(11-22)8-10-20)25-21(27)23-12-19-13-24-26(15-19)14-18-5-3-2-4-6-18/h2-10,13,15-16H,12,14H2,1H3,(H2,23,25,27)
InChIKeyKMPBNRMCGIBXSC-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.36
Rot. Bonds6

About 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea

1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea (PubChem CID 86996888) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea
PubChem CID86996888
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea
SMILESCC(NC(=O)NCc1cnn(Cc2ccccc2)c1)c1ccc(C#N)cc1
InChIInChI=1S/C21H21N5O/c1-16(20-9-7-17(11-22)8-10-20)25-21(27)23-12-19-13-24-26(15-19)14-18-5-3-2-4-6-18/h2-10,13,15-16H,12,14H2,1H3,(H2,23,25,27)
InChIKeyKMPBNRMCGIBXSC-UHFFFAOYSA-N
XLogP3.36
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
CID 86996629
1-[(1-benzylpyrazol-4-yl)methyl]-3-[(1S)-1-(furan-2-yl)ethyl]urea
CID 94166163
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 71967479
3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea
CID 87007525
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
1-[(1R)-1-(1-benzylpyrazol-4-yl)ethyl]-3-[2-(1-hydroxycyclobutyl)ethyl]urea
CID 124854952
1-[(1S)-1-(1-benzylpyrazol-4-yl)ethyl]-3-[2-(1-hydroxycyclobutyl)ethyl]urea
CID 124854951
1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(4-cyanophenyl)ethyl]urea
CID 55751536
cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065323
1-benzyl-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 92538268
1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)methyl]urea
CID 154858095

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea (CID 86996888) is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea is CC(NC(=O)NCc1cnn(Cc2ccccc2)c1)c1ccc(C#N)cc1.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea?
The InChIKey is KMPBNRMCGIBXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-16(20-9-7-17(11-22)8-10-20)25-21(27)23-12-19-13-24-26(15-19)14-18-5-3-2-4-6-18/h2-10,13,15-16H,12,14H2,1H3,(H2,23,25,27).
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea?
1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea has a molecular weight of 359.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(4-cyanophenyl)ethyl]urea is sourced from PubChem (CID 86996888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).