[4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone

C22H21ClN4O2 — CID 22516820

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2c1-c1ccccc1OC2
InChIInChI=1S/C22H21ClN4O2/c1-25-21-17-7-2-3-8-19(17)29-14-18(21)20(24-25)22(28)27-11-9-26(10-12-27)16-6-4-5-15(23)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyIMOYQWWLQMAHGD-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.60
Rot. Bonds2

About [4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone

[4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone (PubChem CID 22516820) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone
PubChem CID22516820
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2c1-c1ccccc1OC2
InChIInChI=1S/C22H21ClN4O2/c1-25-21-17-7-2-3-8-19(17)29-14-18(21)20(24-25)22(28)27-11-9-26(10-12-27)16-6-4-5-15(23)13-16/h2-8,13H,9-12,14H2,1H3
InChIKeyIMOYQWWLQMAHGD-UHFFFAOYSA-N
XLogP3.60
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone (CID 22516820) is [4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone is Cn1nc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2c1-c1ccccc1OC2.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone?
The InChIKey is IMOYQWWLQMAHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-25-21-17-7-2-3-8-19(17)29-14-18(21)20(24-25)22(28)27-11-9-26(10-12-27)16-6-4-5-15(23)13-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone has a molecular weight of 408.89 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-(1-methyl-4H-chromeno[3,4-d]pyrazol-3-yl)methanone is sourced from PubChem (CID 22516820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).