3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one

C19H25FN4O — CID 70736702

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H25FN4O/c1-14-18(15(2)22-21-14)8-9-19(25)24-11-3-10-23(12-13-24)17-6-4-16(20)5-7-17/h4-7H,3,8-13H2,1-2H3,(H,21,22)
InChIKeyDIONTZVQFDRTHE-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.84
Rot. Bonds4

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 70736702) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID70736702
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H25FN4O/c1-14-18(15(2)22-21-14)8-9-19(25)24-11-3-10-23(12-13-24)17-6-4-16(20)5-7-17/h4-7H,3,8-13H2,1-2H3,(H,21,22)
InChIKeyDIONTZVQFDRTHE-UHFFFAOYSA-N
XLogP2.84
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 86877940
2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1H-pyrazol-3-one;hydrochloride
CID 146052301
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 70756746
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 87029946
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one
CID 91785686
1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidine-3-carboxylic acid
CID 84613412
3-(4-ethylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 41448906
1-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 87042241
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 87030249
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one (CID 70736702) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one is Cc1n[nH]c(C)c1CCC(=O)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is DIONTZVQFDRTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O/c1-14-18(15(2)22-21-14)8-9-19(25)24-11-3-10-23(12-13-24)17-6-4-16(20)5-7-17/h4-7H,3,8-13H2,1-2H3,(H,21,22).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 344.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 70736702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).