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

C22H27FN6O — CID 78880516

IUPAC[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)[nH]n1
InChIInChI=1S/C22H27FN6O/c1-15-21(16(2)27(3)26-15)19-13-20(25-24-19)22(30)29-10-4-9-28(11-12-29)14-17-5-7-18(23)8-6-17/h5-8,13H,4,9-12,14H2,1-3H3,(H,24,25)
InChIKeyWOWQNWXGGWEEEE-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.91
Rot. Bonds4

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

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone (PubChem CID 78880516) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone
PubChem CID78880516
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone
SMILESCc1nn(C)c(C)c1-c1cc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)[nH]n1
InChIInChI=1S/C22H27FN6O/c1-15-21(16(2)27(3)26-15)19-13-20(25-24-19)22(30)29-10-4-9-28(11-12-29)14-17-5-7-18(23)8-6-17/h5-8,13H,4,9-12,14H2,1-3H3,(H,24,25)
InChIKeyWOWQNWXGGWEEEE-UHFFFAOYSA-N
XLogP2.91
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515188
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78882627
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone
CID 78886851
N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78880409
(4-pyridin-2-ylpiperazin-1-yl)-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone
CID 71700603
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78879466
(3-aminopiperidin-1-yl)-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119381724
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone
CID 71708955
[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone
CID 78879668
[3-(methylamino)piperidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119493717
[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19515045
[(3S)-3-methyl-3-phenylpiperidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone
CID 99123471

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone (CID 78880516) is [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone is Cc1nn(C)c(C)c1-c1cc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)[nH]n1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone?
The InChIKey is WOWQNWXGGWEEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-15-21(16(2)27(3)26-15)19-13-20(25-24-19)22(30)29-10-4-9-28(11-12-29)14-17-5-7-18(23)8-6-17/h5-8,13H,4,9-12,14H2,1-3H3,(H,24,25).
What are the key properties of [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone?
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone has a molecular weight of 410.50 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 78880516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).