1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea

C20H19ClN8O — CID 86969996

IUPAC1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea
SMILESCC(NC(=O)NCc1cnn(-c2ccc(Cl)cc2)c1)c1nnnn1-c1ccccc1
InChIInChI=1S/C20H19ClN8O/c1-14(19-25-26-27-29(19)18-5-3-2-4-6-18)24-20(30)22-11-15-12-23-28(13-15)17-9-7-16(21)8-10-17/h2-10,12-14H,11H2,1H3,(H2,22,24,30)
InChIKeyCZTPLGWNRJVPMZ-UHFFFAOYSA-N
MW422.88 g/mol
LogP3.06
Rot. Bonds6

About 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea

1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea (PubChem CID 86969996) has the molecular formula C20H19ClN8O and a molecular weight of 422.88 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea
PubChem CID86969996
Molecular FormulaC20H19ClN8O
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea
SMILESCC(NC(=O)NCc1cnn(-c2ccc(Cl)cc2)c1)c1nnnn1-c1ccccc1
InChIInChI=1S/C20H19ClN8O/c1-14(19-25-26-27-29(19)18-5-3-2-4-6-18)24-20(30)22-11-15-12-23-28(13-15)17-9-7-16(21)8-10-17/h2-10,12-14H,11H2,1H3,(H2,22,24,30)
InChIKeyCZTPLGWNRJVPMZ-UHFFFAOYSA-N
XLogP3.06
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R)-1-hydroxypropan-2-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 94029140
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(dimethylamino)-4-methylpentan-2-yl]urea
CID 86970383
4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide
CID 24609791
N-[4-[1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 86970018
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 86968285
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 86968538
N-[(1-phenylpyrazol-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 60718562
1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 26249383
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111131664
2-(2,6-dichlorophenyl)-N-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]acetamide
CID 99160430
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 86968649
(2R)-2-amino-N-[1-(1-phenyltetrazol-5-yl)ethyl]propanamide
CID 119328864

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea?
The IUPAC name of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea (CID 86969996) is 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea is CC(NC(=O)NCc1cnn(-c2ccc(Cl)cc2)c1)c1nnnn1-c1ccccc1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea?
The InChIKey is CZTPLGWNRJVPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN8O/c1-14(19-25-26-27-29(19)18-5-3-2-4-6-18)24-20(30)22-11-15-12-23-28(13-15)17-9-7-16(21)8-10-17/h2-10,12-14H,11H2,1H3,(H2,22,24,30).
What are the key properties of 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea?
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea has a molecular weight of 422.88 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(1-phenyltetrazol-5-yl)ethyl]urea is sourced from PubChem (CID 86969996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).