N-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide

C25H32ClN3O2 — CID 19584601

IUPACN-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCCC(NC(=O)c1ccn(COc2ccc(Cl)c(C)c2)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32ClN3O2/c1-3-23(25-12-17-9-18(13-25)11-19(10-17)14-25)27-24(30)22-6-7-29(28-22)15-31-20-4-5-21(26)16(2)8-20/h4-8,17-19,23H,3,9-15H2,1-2H3,(H,27,30)
InChIKeyMKUUXNLYKDNHST-UHFFFAOYSA-N
MW442.00 g/mol
LogP5.61
Rot. Bonds7

About N-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide

N-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19584601) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19584601
Molecular FormulaC25H32ClN3O2
Molecular Weight442.00 g/mol
Exact Mass441.22
IUPAC NameN-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCCC(NC(=O)c1ccn(COc2ccc(Cl)c(C)c2)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32ClN3O2/c1-3-23(25-12-17-9-18(13-25)11-19(10-17)14-25)27-24(30)22-6-7-29(28-22)15-31-20-4-5-21(26)16(2)8-20/h4-8,17-19,23H,3,9-15H2,1-2H3,(H,27,30)
InChIKeyMKUUXNLYKDNHST-UHFFFAOYSA-N
XLogP5.61
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.00
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19276504
N-[1-(1-adamantyl)propyl]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19272832
1-[(4-chloro-3-methylphenoxy)methyl]-N-cyclopropylpyrazole-3-carboxamide
CID 19271346
2-[3-[1-(1-adamantyl)propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500151
1-[(4-chloro-3-methylphenoxy)methyl]-N-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 4865245
1-[(4-chloro-3-methylphenoxy)methyl]-N-[2-(diethylamino)ethyl]pyrazole-3-carboxamide
CID 19274319
butan-2-yl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19271399
dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19271311
ethyl 2-[2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 19271412
propyl 2-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19271374
1-[(4-chloro-3-methylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxamide
CID 17021937
ethyl 4-[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19472796

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide (CID 19584601) is N-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide is CCC(NC(=O)c1ccn(COc2ccc(Cl)c(C)c2)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is MKUUXNLYKDNHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O2/c1-3-23(25-12-17-9-18(13-25)11-19(10-17)14-25)27-24(30)22-6-7-29(28-22)15-31-20-4-5-21(26)16(2)8-20/h4-8,17-19,23H,3,9-15H2,1-2H3,(H,27,30).
What are the key properties of N-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide?
N-[1-(1-adamantyl)propyl]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 442.00 g/mol, XLogP of 5.61, 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]-1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19584601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).