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

C22H25ClN4O3 — CID 35334274

IUPAC[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(Cn4nc(C)c(Cl)c4C)o3)CC2)cc1
InChIInChI=1S/C22H25ClN4O3/c1-15-21(23)16(2)27(24-15)14-19-8-9-20(30-19)22(28)26-12-10-25(11-13-26)17-4-6-18(29-3)7-5-17/h4-9H,10-14H2,1-3H3
InChIKeyALJGLPIYPPNRQI-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.77
Rot. Bonds5

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

[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 35334274) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is [5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID35334274
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(Cn4nc(C)c(Cl)c4C)o3)CC2)cc1
InChIInChI=1S/C22H25ClN4O3/c1-15-21(23)16(2)27(24-15)14-19-8-9-20(30-19)22(28)26-12-10-25(11-13-26)17-4-6-18(29-3)7-5-17/h4-9H,10-14H2,1-3H3
InChIKeyALJGLPIYPPNRQI-UHFFFAOYSA-N
XLogP3.77
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)piperazin-1-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone
CID 35333195
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone
CID 51389584
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19442394
[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55334172
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(3,5-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 1091794
4-[[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4018200
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 48981634
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 19448459
[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone
CID 21045639
[4-(methoxymethyl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6498957
[4-(4-methoxyphenyl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 110693625
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5077587

Frequently Asked Questions

What is the IUPAC name of [5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 35334274) is [5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3ccc(Cn4nc(C)c(Cl)c4C)o3)CC2)cc1.
What is the InChIKey of [5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is ALJGLPIYPPNRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-15-21(23)16(2)27(24-15)14-19-8-9-20(30-19)22(28)26-12-10-25(11-13-26)17-4-6-18(29-3)7-5-17/h4-9H,10-14H2,1-3H3.
What are the key properties of [5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 428.92 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 35334274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).