1-(1-adamantyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]urea

C21H24ClFN4O — CID 19447916

IUPAC1-(1-adamantyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]urea
SMILESO=C(Nc1cnn(Cc2c(F)cccc2Cl)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24ClFN4O/c22-18-2-1-3-19(23)17(18)12-27-11-16(10-24-27)25-20(28)26-21-7-13-4-14(8-21)6-15(5-13)9-21/h1-3,10-11,13-15H,4-9,12H2,(H2,25,26,28)
InChIKeyGAHSUGNIVQADDZ-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.81
Rot. Bonds4

About 1-(1-adamantyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]urea

1-(1-adamantyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]urea (PubChem CID 19447916) has the molecular formula C21H24ClFN4O and a molecular weight of 402.90 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]urea
PubChem CID19447916
Molecular FormulaC21H24ClFN4O
Molecular Weight402.90 g/mol
Exact Mass402.16
IUPAC Name1-(1-adamantyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]urea
SMILESO=C(Nc1cnn(Cc2c(F)cccc2Cl)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24ClFN4O/c22-18-2-1-3-19(23)17(18)12-27-11-16(10-24-27)25-20(28)26-21-7-13-4-14(8-21)6-15(5-13)9-21/h1-3,10-11,13-15H,4-9,12H2,(H2,25,26,28)
InChIKeyGAHSUGNIVQADDZ-UHFFFAOYSA-N
XLogP4.81
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-adamantyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]urea
CID 19447772
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylcyclopropane-1-carboxamide
CID 19410558
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide
CID 35761688
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-5-carboxamide
CID 19410315
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]cyclopropanecarboxamide
CID 19395451
1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343891
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide
CID 19410382
2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485556
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methylpyrazol-1-yl)acetamide
CID 19410448
2-(4-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]cyclopropane-1-carboxamide
CID 19395537
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-(4-methoxyphenyl)acetamide
CID 39853189
4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498650

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]urea (CID 19447916) is 1-(1-adamantyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]urea is O=C(Nc1cnn(Cc2c(F)cccc2Cl)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]urea?
The InChIKey is GAHSUGNIVQADDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O/c22-18-2-1-3-19(23)17(18)12-27-11-16(10-24-27)25-20(28)26-21-7-13-4-14(8-21)6-15(5-13)9-21/h1-3,10-11,13-15H,4-9,12H2,(H2,25,26,28).
What are the key properties of 1-(1-adamantyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]urea?
1-(1-adamantyl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]urea has a molecular weight of 402.90 g/mol, XLogP of 4.81, 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-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]urea is sourced from PubChem (CID 19447916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).