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

C21H27N5O — CID 6141877

IUPAC(E)-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-ONEGZZNKSA-N
MW365.48 g/mol
LogP3.68
Rot. Bonds5

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

(E)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide (PubChem CID 6141877) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is (E)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
PubChem CID6141877
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name(E)-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-ONEGZZNKSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide (CID 6141877) is (E)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-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 (E)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is VTLBJXIXVORHJN-ONEGZZNKSA-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 (E)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
(E)-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 (E)-N-[1-(1-adamantyl)pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 6141877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).