3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide

C27H33N5O — CID 19477794

IUPAC3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H33N5O/c1-18-22(16-31(3)28-18)15-30(2)26(33)24-17-32(23-7-5-4-6-8-23)29-25(24)27-12-19-9-20(13-27)11-21(10-19)14-27/h4-8,16-17,19-21H,9-15H2,1-3H3
InChIKeyWDMWEJDTDGYFLD-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.65
Rot. Bonds5

About 3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide

3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 19477794) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID19477794
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H33N5O/c1-18-22(16-31(3)28-18)15-30(2)26(33)24-17-32(23-7-5-4-6-8-23)29-25(24)27-12-19-9-20(13-27)11-21(10-19)14-27/h4-8,16-17,19-21H,9-15H2,1-3H3
InChIKeyWDMWEJDTDGYFLD-UHFFFAOYSA-N
XLogP4.65
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
CID 19473781
3-(1-adamantyl)-N-[(2-methylpyrazol-3-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 19473709
3-(1-adamantyl)-N-[3-(3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
CID 19297920
3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide
CID 19473874
[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331493
3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 19473710
3-(1-adamantyl)-1-phenyl-N-(3-propan-2-yloxypropyl)pyrazole-4-carboxamide
CID 19473857
3-(1-adamantyl)-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 19282701
3-(1-adamantyl)-1-phenyl-N-(4-phenylphenyl)pyrazole-4-carboxamide
CID 19473680
ethyl (2R)-2-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-3-sulfanylpropanoate
CID 19473673
3-(1-adamantyl)-N-[1-methyl-5-(propylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide
CID 19396150
3-(1-adamantyl)-N-(2-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 5241852

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide (CID 19477794) is 3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide is Cc1nn(C)cc1CN(C)C(=O)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is WDMWEJDTDGYFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c1-18-22(16-31(3)28-18)15-30(2)26(33)24-17-32(23-7-5-4-6-8-23)29-25(24)27-12-19-9-20(13-27)11-21(10-19)14-27/h4-8,16-17,19-21H,9-15H2,1-3H3.
What are the key properties of 3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide?
3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 19477794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).