1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine

C17H26ClN3 — CID 114649892

IUPAC1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
SMILESCC(C)n1ncc(Cl)c1C(N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26ClN3/c1-10(2)21-15(14(18)9-20-21)16(19)17-6-11-3-12(7-17)5-13(4-11)8-17/h9-13,16H,3-8,19H2,1-2H3
InChIKeyZVTVDXCTHABBCT-UHFFFAOYSA-N
MW307.87 g/mol
LogP4.33
Rot. Bonds3

About 1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine

1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine (PubChem CID 114649892) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is 1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine.

Molecular Properties

Compound Name1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
PubChem CID114649892
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC Name1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
SMILESCC(C)n1ncc(Cl)c1C(N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26ClN3/c1-10(2)21-15(14(18)9-20-21)16(19)17-6-11-3-12(7-17)5-13(4-11)8-17/h9-13,16H,3-8,19H2,1-2H3
InChIKeyZVTVDXCTHABBCT-UHFFFAOYSA-N
XLogP4.33
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bicyclo[4.1.0]heptanyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 105041966
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(1-ethoxycyclopentyl)methanamine
CID 114661743
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)propan-1-ol
CID 164658431
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3,5-dimethylcyclohexan-1-ol
CID 114636022
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanamine
CID 105041938
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methanamine
CID 103345692
(4-tert-butylcyclohexyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 114655573
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(4-fluorophenyl)methanamine
CID 114646229
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-methylsulfonylethanamine
CID 105041731
(3-bromothiophen-2-yl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 105041950
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dichlorophenyl)methanamine
CID 105041781
(4-chloro-1-propan-2-ylpyrazol-5-yl)-[4-(difluoromethoxy)phenyl]methanamine
CID 105041901

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine?
The IUPAC name of 1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine (CID 114649892) is 1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine.
What is the SMILES notation for 1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine?
The canonical SMILES for 1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine is CC(C)n1ncc(Cl)c1C(N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine?
The InChIKey is ZVTVDXCTHABBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3/c1-10(2)21-15(14(18)9-20-21)16(19)17-6-11-3-12(7-17)5-13(4-11)8-17/h9-13,16H,3-8,19H2,1-2H3.
What are the key properties of 1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine?
1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine has a molecular weight of 307.87 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine is sourced from PubChem (CID 114649892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).