[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone

C22H25ClFN5O2 — CID 19442326

IUPAC[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(Cc2c(C(=O)N3CCN(Cc4cccc(F)c4)CC3)noc2C)c(C)c1Cl
InChIInChI=1S/C22H25ClFN5O2/c1-14-20(23)15(2)29(25-14)13-19-16(3)31-26-21(19)22(30)28-9-7-27(8-10-28)12-17-5-4-6-18(24)11-17/h4-6,11H,7-10,12-13H2,1-3H3
InChIKeyUDHWIWWWNKSQQH-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.60
Rot. Bonds5

About [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone

[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19442326) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19442326
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC Name[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(Cc2c(C(=O)N3CCN(Cc4cccc(F)c4)CC3)noc2C)c(C)c1Cl
InChIInChI=1S/C22H25ClFN5O2/c1-14-20(23)15(2)29(25-14)13-19-16(3)31-26-21(19)22(30)28-9-7-27(8-10-28)12-17-5-4-6-18(24)11-17/h4-6,11H,7-10,12-13H2,1-3H3
InChIKeyUDHWIWWWNKSQQH-UHFFFAOYSA-N
XLogP3.60
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19442326) is [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1nn(Cc2c(C(=O)N3CCN(Cc4cccc(F)c4)CC3)noc2C)c(C)c1Cl.
What is the InChIKey of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is UDHWIWWWNKSQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c1-14-20(23)15(2)29(25-14)13-19-16(3)31-26-21(19)22(30)28-9-7-27(8-10-28)12-17-5-4-6-18(24)11-17/h4-6,11H,7-10,12-13H2,1-3H3.
What are the key properties of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 445.93 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19442326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).