(E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one

C26H37ClN4O2 — CID 55478583

IUPAC(E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCCCn1nc(C)c(/C=C/C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1Cl
InChIInChI=1S/C26H37ClN4O2/c1-3-4-7-31-24(27)22(18(2)28-31)5-6-23(32)29-8-10-30(11-9-29)25(33)26-15-19-12-20(16-26)14-21(13-19)17-26/h5-6,19-21H,3-4,7-17H2,1-2H3/b6-5+
InChIKeyIDFHVNFCCFHOAG-AATRIKPKSA-N
MW473.06 g/mol
LogP4.55
Rot. Bonds6

About (E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 55478583) has the molecular formula C26H37ClN4O2 and a molecular weight of 473.06 g/mol. Its IUPAC name is (E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID55478583
Molecular FormulaC26H37ClN4O2
Molecular Weight473.06 g/mol
Exact Mass472.26
IUPAC Name(E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCCCn1nc(C)c(/C=C/C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1Cl
InChIInChI=1S/C26H37ClN4O2/c1-3-4-7-31-24(27)22(18(2)28-31)5-6-23(32)29-8-10-30(11-9-29)25(33)26-15-19-12-20(16-26)14-21(13-19)17-26/h5-6,19-21H,3-4,7-17H2,1-2H3/b6-5+
InChIKeyIDFHVNFCCFHOAG-AATRIKPKSA-N
XLogP4.55
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.06
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one (CID 55478583) is (E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one is CCCCn1nc(C)c(/C=C/C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c1Cl.
What is the InChIKey of (E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is IDFHVNFCCFHOAG-AATRIKPKSA-N. The full InChI is InChI=1S/C26H37ClN4O2/c1-3-4-7-31-24(27)22(18(2)28-31)5-6-23(32)29-8-10-30(11-9-29)25(33)26-15-19-12-20(16-26)14-21(13-19)17-26/h5-6,19-21H,3-4,7-17H2,1-2H3/b6-5+.
What are the key properties of (E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 473.06 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 55478583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).