1-[5-[1-(3-cyanophenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea

C20H16N6O — CID 164574018

IUPAC1-[5-[1-(3-cyanophenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea
SMILESCNC(=O)Nc1c[nH]c2ccc(-c3cnn(-c4cccc(C#N)c4)c3)cc12
InChIInChI=1S/C20H16N6O/c1-22-20(27)25-19-11-23-18-6-5-14(8-17(18)19)15-10-24-26(12-15)16-4-2-3-13(7-16)9-21/h2-8,10-12,23H,1H3,(H2,22,25,27)
InChIKeyJJBGCLRTKHOBBB-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.64
Rot. Bonds3

About 1-[5-[1-(3-cyanophenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea

1-[5-[1-(3-cyanophenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea (PubChem CID 164574018) has the molecular formula C20H16N6O and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-[5-[1-(3-cyanophenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[5-[1-(3-cyanophenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea
PubChem CID164574018
Molecular FormulaC20H16N6O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name1-[5-[1-(3-cyanophenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea
SMILESCNC(=O)Nc1c[nH]c2ccc(-c3cnn(-c4cccc(C#N)c4)c3)cc12
InChIInChI=1S/C20H16N6O/c1-22-20(27)25-19-11-23-18-6-5-14(8-17(18)19)15-10-24-26(12-15)16-4-2-3-13(7-16)9-21/h2-8,10-12,23H,1H3,(H2,22,25,27)
InChIKeyJJBGCLRTKHOBBB-UHFFFAOYSA-N
XLogP3.64
TPSA98.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N'-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]oxamide
CID 164573407
3-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-1H-pyrazole-5-carboxamide
CID 166951467
1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,3,3-trifluoropropyl)urea
CID 175601091
[1-[[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 170336742
4-cyano-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]oxane-4-carboxamide
CID 166951745
3-[5-(1-methylpyrazol-4-yl)-1H-indol-3-yl]benzonitrile
CID 166626970
1-(3-cyanophenyl)pyrazole-4-carboxylic acid
CID 43542927
N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]-2H-triazole-4-carboxamide
CID 166951469
1-methyl-3-[5-(2-piperidin-1-yl-4-pyridinyl)-1H-indol-3-yl]urea
CID 164574057
1-methyl-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]azetidine-2-carboxamide
CID 166951799
N-(1H-indol-3-yl)-1-phenylpyrazole-4-carboxamide
CID 29258148
1-methyl-2-oxo-N-[5-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1H-indol-3-yl]piperidine-4-carboxamide
CID 166951464

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(3-cyanophenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea?
The IUPAC name of 1-[5-[1-(3-cyanophenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea (CID 164574018) is 1-[5-[1-(3-cyanophenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea.
What is the SMILES notation for 1-[5-[1-(3-cyanophenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea?
The canonical SMILES for 1-[5-[1-(3-cyanophenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea is CNC(=O)Nc1c[nH]c2ccc(-c3cnn(-c4cccc(C#N)c4)c3)cc12.
What is the InChIKey of 1-[5-[1-(3-cyanophenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea?
The InChIKey is JJBGCLRTKHOBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O/c1-22-20(27)25-19-11-23-18-6-5-14(8-17(18)19)15-10-24-26(12-15)16-4-2-3-13(7-16)9-21/h2-8,10-12,23H,1H3,(H2,22,25,27).
What are the key properties of 1-[5-[1-(3-cyanophenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea?
1-[5-[1-(3-cyanophenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea has a molecular weight of 356.39 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(3-cyanophenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea is sourced from PubChem (CID 164574018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).