(1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone

C20H25FN4O — CID 171146734

IUPAC(1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
SMILESCCn1cc(C(=O)N2CCCN(CC=Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C20H25FN4O/c1-2-25-16-18(15-22-25)20(26)24-12-4-11-23(13-14-24)10-3-5-17-6-8-19(21)9-7-17/h3,5-9,15-16H,2,4,10-14H2,1H3
InChIKeyWICWSGKAFBMHAY-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.90
Rot. Bonds5

About (1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone

(1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone (PubChem CID 171146734) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
PubChem CID171146734
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name(1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
SMILESCCn1cc(C(=O)N2CCCN(CC=Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C20H25FN4O/c1-2-25-16-18(15-22-25)20(26)24-12-4-11-23(13-14-24)10-3-5-17-6-8-19(21)9-7-17/h3,5-9,15-16H,2,4,10-14H2,1H3
InChIKeyWICWSGKAFBMHAY-UHFFFAOYSA-N
XLogP2.90
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 138807579
(2,4-dimethyl-1,3-oxazol-5-yl)-[4-[(E)-3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
CID 138809918
(1-ethylpyrazol-4-yl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
CID 155990843
(1-ethylpyrazol-4-yl)-piperazin-1-ylmethanone
CID 83883921
(1,3-dimethylpyrrolidin-3-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone
CID 171146739
(3,5-dimethylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4649458
(1-methylpyrrol-3-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 110762690
[4-(3-chlorophenyl)piperazin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 35295381
[4-(3-phenylprop-2-enyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 755491
[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 2058853
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 109247128
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone (CID 171146734) is (1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone is CCn1cc(C(=O)N2CCCN(CC=Cc3ccc(F)cc3)CC2)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is WICWSGKAFBMHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-2-25-16-18(15-22-25)20(26)24-12-4-11-23(13-14-24)10-3-5-17-6-8-19(21)9-7-17/h3,5-9,15-16H,2,4,10-14H2,1H3.
What are the key properties of (1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone?
(1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 356.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-[4-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 171146734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).