N-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide

C27H30N4O — CID 68502715

IUPACN-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cnn(-c2ccccc2)c1NCc1ccccc1
InChIInChI=1S/C27H30N4O/c32-26(30-27-14-20-11-21(15-27)13-22(12-20)16-27)24-18-29-31(23-9-5-2-6-10-23)25(24)28-17-19-7-3-1-4-8-19/h1-10,18,20-22,28H,11-17H2,(H,30,32)
InChIKeyCREVTDICLLUEEP-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.18
Rot. Bonds6

About N-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide

N-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide (PubChem CID 68502715) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is N-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide
PubChem CID68502715
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC NameN-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cnn(-c2ccccc2)c1NCc1ccccc1
InChIInChI=1S/C27H30N4O/c32-26(30-27-14-20-11-21(15-27)13-22(12-20)16-27)24-18-29-31(23-9-5-2-6-10-23)25(24)28-17-19-7-3-1-4-8-19/h1-10,18,20-22,28H,11-17H2,(H,30,32)
InChIKeyCREVTDICLLUEEP-UHFFFAOYSA-N
XLogP5.18
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide (CID 68502715) is N-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cnn(-c2ccccc2)c1NCc1ccccc1.
What is the InChIKey of N-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide?
The InChIKey is CREVTDICLLUEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c32-26(30-27-14-20-11-21(15-27)13-22(12-20)16-27)24-18-29-31(23-9-5-2-6-10-23)25(24)28-17-19-7-3-1-4-8-19/h1-10,18,20-22,28H,11-17H2,(H,30,32).
What are the key properties of N-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide?
N-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-5-(benzylamino)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 68502715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).