1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea

C21H25ClN4O — CID 19447772

IUPAC1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea
SMILESO=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25ClN4O/c22-18-3-1-14(2-4-18)12-26-13-19(11-23-26)24-20(27)25-21-8-15-5-16(9-21)7-17(6-15)10-21/h1-4,11,13,15-17H,5-10,12H2,(H2,24,25,27)
InChIKeyVWSFFZPGXZQARW-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.68
Rot. Bonds4

About 1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea

1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea (PubChem CID 19447772) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea
PubChem CID19447772
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea
SMILESO=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25ClN4O/c22-18-3-1-14(2-4-18)12-26-13-19(11-23-26)24-20(27)25-21-8-15-5-16(9-21)7-17(6-15)10-21/h1-4,11,13,15-17H,5-10,12H2,(H2,24,25,27)
InChIKeyVWSFFZPGXZQARW-UHFFFAOYSA-N
XLogP4.68
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 71864249
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2-cyclopropyl-1-hydroxypropan-2-yl)urea
CID 111976450
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1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111566290
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylurea
CID 17266709
1-(3-chloro-4-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea
CID 25237620
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CID 71993905
(2R)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]oxolane-2-carboxamide
CID 35593011
2-(4-chlorophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]cyclopropane-1-carboxamide
CID 19401715
N-(1-adamantyl)-1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 45019105
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methylpyrazol-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea (CID 19447772) is 1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea is O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea?
The InChIKey is VWSFFZPGXZQARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c22-18-3-1-14(2-4-18)12-26-13-19(11-23-26)24-20(27)25-21-8-15-5-16(9-21)7-17(6-15)10-21/h1-4,11,13,15-17H,5-10,12H2,(H2,24,25,27).
What are the key properties of 1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea?
1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea has a molecular weight of 384.91 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea is sourced from PubChem (CID 19447772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).