N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)acetamide

C22H25N3O — CID 70015657

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)acetamide
SMILESCCC1(CC(=O)Nc2cc(C3CC3)[nH]n2)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C22H25N3O/c1-2-22(12-10-17(11-13-22)16-6-4-3-5-7-16)15-21(26)23-20-14-19(24-25-20)18-8-9-18/h3-7,10-14,17-18H,2,8-9,15H2,1H3,(H2,23,24,25,26)
InChIKeyTWIFKMHKXQSIHS-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.92
Rot. Bonds6

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)acetamide

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)acetamide (PubChem CID 70015657) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)acetamide
PubChem CID70015657
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)acetamide
SMILESCCC1(CC(=O)Nc2cc(C3CC3)[nH]n2)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C22H25N3O/c1-2-22(12-10-17(11-13-22)16-6-4-3-5-7-16)15-21(26)23-20-14-19(24-25-20)18-8-9-18/h3-7,10-14,17-18H,2,8-9,15H2,1H3,(H2,23,24,25,26)
InChIKeyTWIFKMHKXQSIHS-UHFFFAOYSA-N
XLogP4.92
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)acetamide?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)acetamide (CID 70015657) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)acetamide.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)acetamide?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)acetamide is CCC1(CC(=O)Nc2cc(C3CC3)[nH]n2)C=CC(c2ccccc2)C=C1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)acetamide?
The InChIKey is TWIFKMHKXQSIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-2-22(12-10-17(11-13-22)16-6-4-3-5-7-16)15-21(26)23-20-14-19(24-25-20)18-8-9-18/h3-7,10-14,17-18H,2,8-9,15H2,1H3,(H2,23,24,25,26).
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)acetamide?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)acetamide has a molecular weight of 347.46 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(1-ethyl-4-phenylcyclohexa-2,5-dien-1-yl)acetamide is sourced from PubChem (CID 70015657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).