[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone

C21H20ClFN4O2 — CID 75527313

IUPAC[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1F
InChIInChI=1S/C21H20ClFN4O2/c1-29-19-7-4-15(12-17(19)23)21(28)27-10-8-26(9-11-27)20-13-18(24-25-20)14-2-5-16(22)6-3-14/h2-7,12-13H,8-11H2,1H3,(H,24,25)
InChIKeyNZFWTNFXIPLEKW-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.84
Rot. Bonds4

About [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone

[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 75527313) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID75527313
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1F
InChIInChI=1S/C21H20ClFN4O2/c1-29-19-7-4-15(12-17(19)23)21(28)27-10-8-26(9-11-27)20-13-18(24-25-20)14-2-5-16(22)6-3-14/h2-7,12-13H,8-11H2,1H3,(H,24,25)
InChIKeyNZFWTNFXIPLEKW-UHFFFAOYSA-N
XLogP3.84
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-(3-phenyl-1H-pyrazol-5-yl)benzamide
CID 819077
2-[2-(4-Methoxyphenyl)-2-oxoethyl]-4-(5-methyl-1H-pyrazol-3-ylamino)-2H-phthalazin-1-one
CID 11501979
2-(4-Methoxybenzyl)-4-(5-methyl-1H-pyrazol-3-ylamino)-2H-phthalazin-1-one
CID 11639104
1-[3-(4-Chlorophenyl)-1H-pyrazole-5-carbonyl]-4-(2-methoxyphenyl)piperazine
CID 20906619
N-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 42731776
(S)-(3-(4-chlorophenyl)-1H-pyrazol-5-yl)(4-(2-methoxyphenyl)-2-methylpiperazin-1-yl)methanone
CID 54579946
(3-(4-chlorophenyl)-1H-pyrazol-5-yl)(4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl)methanone
CID 54579947
(3-(4-chlorophenyl)-1H-pyrazol-5-yl)(4-(2-methoxybenzyl)piperazin-1-yl)methanone
CID 54583959
N-[5-[4-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 71659102
3,4-diethoxy-N-{1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-4-yl}benzamide
CID 75528469
1-{4-[3-(4-Chlorophenyl)-1H-pyrazol-5-YL]-1,4-diazepan-1-YL}-3-(2-methoxyphenyl)propan-1-one
CID 91904666
US20230348426, Example 338
CID 169319330

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (CID 75527313) is [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1F.
What is the InChIKey of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is NZFWTNFXIPLEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c1-29-19-7-4-15(12-17(19)23)21(28)27-10-8-26(9-11-27)20-13-18(24-25-20)14-2-5-16(22)6-3-14/h2-7,12-13H,8-11H2,1H3,(H,24,25).
What are the key properties of [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 414.87 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 75527313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).