(2-fluorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone

C22H21FN4O3 — CID 20910912

IUPAC(2-fluorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4F)CC3)[nH]n2)cc1
InChIInChI=1S/C22H21FN4O3/c1-30-16-8-6-15(7-9-16)19-14-20(25-24-19)22(29)27-12-10-26(11-13-27)21(28)17-4-2-3-5-18(17)23/h2-9,14H,10-13H2,1H3,(H,24,25)
InChIKeyGHVSDCZROVHSHC-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.82
Rot. Bonds4

About (2-fluorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone

(2-fluorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone (PubChem CID 20910912) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
PubChem CID20910912
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name(2-fluorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4F)CC3)[nH]n2)cc1
InChIInChI=1S/C22H21FN4O3/c1-30-16-8-6-15(7-9-16)19-14-20(25-24-19)22(29)27-12-10-26(11-13-27)21(28)17-4-2-3-5-18(17)23/h2-9,14H,10-13H2,1H3,(H,24,25)
InChIKeyGHVSDCZROVHSHC-UHFFFAOYSA-N
XLogP2.82
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone (CID 20910912) is (2-fluorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4F)CC3)[nH]n2)cc1.
What is the InChIKey of (2-fluorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone?
The InChIKey is GHVSDCZROVHSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-30-16-8-6-15(7-9-16)19-14-20(25-24-19)22(29)27-12-10-26(11-13-27)21(28)17-4-2-3-5-18(17)23/h2-9,14H,10-13H2,1H3,(H,24,25).
What are the key properties of (2-fluorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone?
(2-fluorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone has a molecular weight of 408.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 20910912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).