(Z)-2-cyano-N-cycloheptyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide

C21H24N4O2 — CID 1004689

IUPAC(Z)-2-cyano-N-cycloheptyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2[nH]ncc2/C=C(/C#N)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C21H24N4O2/c1-27-19-10-8-15(9-11-19)20-17(14-23-25-20)12-16(13-22)21(26)24-18-6-4-2-3-5-7-18/h8-12,14,18H,2-7H2,1H3,(H,23,25)(H,24,26)/b16-12-
InChIKeyFGQPNVSSEWTFSY-VBKFSLOCSA-N
MW364.45 g/mol
LogP3.83
Rot. Bonds5

About (Z)-2-cyano-N-cycloheptyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide

(Z)-2-cyano-N-cycloheptyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide (PubChem CID 1004689) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (Z)-2-cyano-N-cycloheptyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cycloheptyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
PubChem CID1004689
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(Z)-2-cyano-N-cycloheptyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2[nH]ncc2/C=C(/C#N)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C21H24N4O2/c1-27-19-10-8-15(9-11-19)20-17(14-23-25-20)12-16(13-22)21(26)24-18-6-4-2-3-5-7-18/h8-12,14,18H,2-7H2,1H3,(H,23,25)(H,24,26)/b16-12-
InChIKeyFGQPNVSSEWTFSY-VBKFSLOCSA-N
XLogP3.83
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cycloheptyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cycloheptyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide (CID 1004689) is (Z)-2-cyano-N-cycloheptyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cycloheptyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cycloheptyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide is COc1ccc(-c2[nH]ncc2/C=C(/C#N)C(=O)NC2CCCCCC2)cc1.
What is the InChIKey of (Z)-2-cyano-N-cycloheptyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The InChIKey is FGQPNVSSEWTFSY-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-27-19-10-8-15(9-11-19)20-17(14-23-25-20)12-16(13-22)21(26)24-18-6-4-2-3-5-7-18/h8-12,14,18H,2-7H2,1H3,(H,23,25)(H,24,26)/b16-12-.
What are the key properties of (Z)-2-cyano-N-cycloheptyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide?
(Z)-2-cyano-N-cycloheptyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide has a molecular weight of 364.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cycloheptyl-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 1004689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).