(Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide

C21H27N5O — CID 22306000

IUPAC(Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
SMILESCCn1cc(/C=C\C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cn1
InChIInChI=1S/C21H27N5O/c1-2-25-14-15(13-22-25)3-4-20(27)23-19-5-6-26(24-19)21-10-16-7-17(11-21)9-18(8-16)12-21/h3-6,13-14,16-18H,2,7-12H2,1H3,(H,23,24,27)/b4-3-
InChIKeyVTLBJXIXVORHJN-ARJAWSKDSA-N
MW365.48 g/mol
LogP3.68
Rot. Bonds5

About (Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide

(Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide (PubChem CID 22306000) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is (Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
PubChem CID22306000
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name(Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
SMILESCCn1cc(/C=C\C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cn1
InChIInChI=1S/C21H27N5O/c1-2-25-14-15(13-22-25)3-4-20(27)23-19-5-6-26(24-19)21-10-16-7-17(11-21)9-18(8-16)12-21/h3-6,13-14,16-18H,2,7-12H2,1H3,(H,23,24,27)/b4-3-
InChIKeyVTLBJXIXVORHJN-ARJAWSKDSA-N
XLogP3.68
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 6141877
N-[1-(1-Adamantyl)-1H-pyrazol-3-YL]-1-methyl-1H-pyrazole-4-carboxamide
CID 4768141
N-[1-(1-Adamantyl)-1H-pyrazol-3-YL]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide
CID 4772039
N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 4531125
N-[1-(1-adamantyl)pyrazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 4765329
N-[1-(1-adamantyl)pyrazol-3-yl]-1-ethylpyrazole-4-carboxamide
CID 4770762
N-[1-(1-Adamantyl)-1H-pyrazol-3-YL]-1,5-dimethyl-1H-pyrazole-4-carboxamide
CID 4771034
N-[1-(1-Adamantyl)-1H-pyrazol-3-YL]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide
CID 4772513
N-[1-(1-adamantyl)pyrazol-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 4774808
(Z)-3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide
CID 51126115
3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide
CID 52531255
(E)-3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide
CID 97556580

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide (CID 22306000) is (Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide is CCn1cc(/C=C\C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cn1.
What is the InChIKey of (Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is VTLBJXIXVORHJN-ARJAWSKDSA-N. The full InChI is InChI=1S/C21H27N5O/c1-2-25-14-15(13-22-25)3-4-20(27)23-19-5-6-26(24-19)21-10-16-7-17(11-21)9-18(8-16)12-21/h3-6,13-14,16-18H,2,7-12H2,1H3,(H,23,24,27)/b4-3-.
What are the key properties of (Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
(Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 365.48 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 22306000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).