N-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide

C25H34N6O2 — CID 25012248

IUPACN-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide
SMILESCC(=O)NC12CC3C[C@@H](C1)C(NC(=O)c1cnn(C4CCCCC4)c1-n1cccn1)[C@@H](C3)C2
InChIInChI=1S/C25H34N6O2/c1-16(32)29-25-12-17-10-18(13-25)22(19(11-17)14-25)28-23(33)21-15-27-31(20-6-3-2-4-7-20)24(21)30-9-5-8-26-30/h5,8-9,15,17-20,22H,2-4,6-7,10-14H2,1H3,(H,28,33)(H,29,32)/t17?,18-,19-,22?,25?/m0/s1
InChIKeyXNEIGPNMOPMLOR-KDCVGWLPSA-N
MW450.59 g/mol
LogP3.39
Rot. Bonds5

About N-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide

N-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide (PubChem CID 25012248) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide
PubChem CID25012248
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC NameN-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide
SMILESCC(=O)NC12CC3C[C@@H](C1)C(NC(=O)c1cnn(C4CCCCC4)c1-n1cccn1)[C@@H](C3)C2
InChIInChI=1S/C25H34N6O2/c1-16(32)29-25-12-17-10-18(13-25)22(19(11-17)14-25)28-23(33)21-15-27-31(20-6-3-2-4-7-20)24(21)30-9-5-8-26-30/h5,8-9,15,17-20,22H,2-4,6-7,10-14H2,1H3,(H,28,33)(H,29,32)/t17?,18-,19-,22?,25?/m0/s1
InChIKeyXNEIGPNMOPMLOR-KDCVGWLPSA-N
XLogP3.39
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide (CID 25012248) is N-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide is CC(=O)NC12CC3C[C@@H](C1)C(NC(=O)c1cnn(C4CCCCC4)c1-n1cccn1)[C@@H](C3)C2.
What is the InChIKey of N-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide?
The InChIKey is XNEIGPNMOPMLOR-KDCVGWLPSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-16(32)29-25-12-17-10-18(13-25)22(19(11-17)14-25)28-23(33)21-15-27-31(20-6-3-2-4-7-20)24(21)30-9-5-8-26-30/h5,8-9,15,17-20,22H,2-4,6-7,10-14H2,1H3,(H,28,33)(H,29,32)/t17?,18-,19-,22?,25?/m0/s1.
What are the key properties of N-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide?
N-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-5-acetamido-2-adamantyl]-1-cyclohexyl-5-pyrazol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 25012248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).