(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone

C22H31FN4O — CID 56866261

IUPAC(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone
SMILESCCc1[nH]nc(C(=O)N2CCCN(Cc3ccc(F)cc3)C(C(C)C)C2)c1C
InChIInChI=1S/C22H31FN4O/c1-5-19-16(4)21(25-24-19)22(28)27-12-6-11-26(20(14-27)15(2)3)13-17-7-9-18(23)10-8-17/h7-10,15,20H,5-6,11-14H2,1-4H3,(H,24,25)
InChIKeyCPCNUJGRTRAAET-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.79
Rot. Bonds5

About (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone

(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone (PubChem CID 56866261) has the molecular formula C22H31FN4O and a molecular weight of 386.52 g/mol. Its IUPAC name is (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone
PubChem CID56866261
Molecular FormulaC22H31FN4O
Molecular Weight386.52 g/mol
Exact Mass386.25
IUPAC Name(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone
SMILESCCc1[nH]nc(C(=O)N2CCCN(Cc3ccc(F)cc3)C(C(C)C)C2)c1C
InChIInChI=1S/C22H31FN4O/c1-5-19-16(4)21(25-24-19)22(28)27-12-6-11-26(20(14-27)15(2)3)13-17-7-9-18(23)10-8-17/h7-10,15,20H,5-6,11-14H2,1-4H3,(H,24,25)
InChIKeyCPCNUJGRTRAAET-UHFFFAOYSA-N
XLogP3.79
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 95543467
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 56872303
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 95539314
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 95476377
[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 95539436
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 95552792
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione
CID 95551947
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 56874829
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 56871767
(4,6-dimethyl-3-pyridinyl)-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95435579
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 95476877
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 56874994

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone (CID 56866261) is (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone is CCc1[nH]nc(C(=O)N2CCCN(Cc3ccc(F)cc3)C(C(C)C)C2)c1C.
What is the InChIKey of (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
The InChIKey is CPCNUJGRTRAAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O/c1-5-19-16(4)21(25-24-19)22(28)27-12-6-11-26(20(14-27)15(2)3)13-17-7-9-18(23)10-8-17/h7-10,15,20H,5-6,11-14H2,1-4H3,(H,24,25).
What are the key properties of (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone has a molecular weight of 386.52 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56866261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).