3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide

C27H32ClN5O — CID 19473781

IUPAC3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(CCCNC(=O)c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C27H32ClN5O/c1-18-24(28)17-32(30-18)9-5-8-29-26(34)23-16-33(22-6-3-2-4-7-22)31-25(23)27-13-19-10-20(14-27)12-21(11-19)15-27/h2-4,6-7,16-17,19-21H,5,8-15H2,1H3,(H,29,34)
InChIKeyWGKGZXJOMCLBRU-UHFFFAOYSA-N
MW478.04 g/mol
LogP5.32
Rot. Bonds7

About 3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide

3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 19473781) has the molecular formula C27H32ClN5O and a molecular weight of 478.04 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
PubChem CID19473781
Molecular FormulaC27H32ClN5O
Molecular Weight478.04 g/mol
Exact Mass477.23
IUPAC Name3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(CCCNC(=O)c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)cc1Cl
InChIInChI=1S/C27H32ClN5O/c1-18-24(28)17-32(30-18)9-5-8-29-26(34)23-16-33(22-6-3-2-4-7-22)31-25(23)27-13-19-10-20(14-27)12-21(11-19)15-27/h2-4,6-7,16-17,19-21H,5,8-15H2,1H3,(H,29,34)
InChIKeyWGKGZXJOMCLBRU-UHFFFAOYSA-N
XLogP5.32
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1-adamantyl)-N-[3-(3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide
CID 19297920
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)-N-[(2-methylpyrazol-3-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 19473709
3-(1-adamantyl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 19473710
2-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide
CID 19325691
3-(1-adamantyl)-N-[1-methyl-5-(propylcarbamoyl)pyrazol-4-yl]-1-phenylpyrazole-4-carboxamide
CID 19396150
3-(1-adamantyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrazole-4-carboxamide
CID 19473874
3-(1-adamantyl)-N-(1-benzyl-1,2,4-triazol-3-yl)-1-phenylpyrazole-4-carboxamide
CID 19473794
3-(1-adamantyl)-1-phenyl-N-(4-phenylphenyl)pyrazole-4-carboxamide
CID 19473680
3-(1-adamantyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-phenylpyrazole-4-carboxamide
CID 19477794
3-(1-adamantyl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19473671

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide (CID 19473781) is 3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide is Cc1nn(CCCNC(=O)c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)cc1Cl.
What is the InChIKey of 3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is WGKGZXJOMCLBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O/c1-18-24(28)17-32(30-18)9-5-8-29-26(34)23-16-33(22-6-3-2-4-7-22)31-25(23)27-13-19-10-20(14-27)12-21(11-19)15-27/h2-4,6-7,16-17,19-21H,5,8-15H2,1H3,(H,29,34).
What are the key properties of 3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide?
3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 478.04 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 19473781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).