N-[1-(1-adamantyl)propyl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide

C24H30ClN3O2 — CID 19507102

IUPACN-[1-(1-adamantyl)propyl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESCCC(NC(=O)c1ccnn1COc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30ClN3O2/c1-2-22(24-12-16-9-17(13-24)11-18(10-16)14-24)27-23(29)20-7-8-26-28(20)15-30-21-6-4-3-5-19(21)25/h3-8,16-18,22H,2,9-15H2,1H3,(H,27,29)
InChIKeyWXSGEEYCZWBANY-UHFFFAOYSA-N
MW427.98 g/mol
LogP5.30
Rot. Bonds7

About N-[1-(1-adamantyl)propyl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide

N-[1-(1-adamantyl)propyl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19507102) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19507102
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC NameN-[1-(1-adamantyl)propyl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESCCC(NC(=O)c1ccnn1COc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30ClN3O2/c1-2-22(24-12-16-9-17(13-24)11-18(10-16)14-24)27-23(29)20-7-8-26-28(20)15-30-21-6-4-3-5-19(21)25/h3-8,16-18,22H,2,9-15H2,1H3,(H,27,29)
InChIKeyWXSGEEYCZWBANY-UHFFFAOYSA-N
XLogP5.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19482446
N-[1-(1-adamantyl)propyl]-2-methylpyrazole-3-carboxamide
CID 17168155
N-(1-adamantyl)-2-[(2-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19478724
2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19507080
2-[(2-chlorophenoxy)methyl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 19507070
2-[(2-chlorophenoxy)methyl]-N-(4-ethoxyphenyl)pyrazole-3-carboxamide
CID 19507055
2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide
CID 19507003
N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19276504
N-(5-bromo-2-pyridinyl)-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19507012
2-[(2-chlorophenoxy)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 19506994
N-butan-2-yl-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19507416
2-[(2-chlorophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19507277

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19507102) is N-[1-(1-adamantyl)propyl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide is CCC(NC(=O)c1ccnn1COc1ccccc1Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is WXSGEEYCZWBANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-2-22(24-12-16-9-17(13-24)11-18(10-16)14-24)27-23(29)20-7-8-26-28(20)15-30-21-6-4-3-5-19(21)25/h3-8,16-18,22H,2,9-15H2,1H3,(H,27,29).
What are the key properties of N-[1-(1-adamantyl)propyl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide?
N-[1-(1-adamantyl)propyl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 427.98 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19507102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).