[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone

C22H28ClN3O3 — CID 71853509

IUPAC[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone
SMILESCc1ccc(-n2ncc(C(=O)N3CCC(OCCCO)CC3)c2C2CC2)cc1Cl
InChIInChI=1S/C22H28ClN3O3/c1-15-3-6-17(13-20(15)23)26-21(16-4-5-16)19(14-24-26)22(28)25-9-7-18(8-10-25)29-12-2-11-27/h3,6,13-14,16,18,27H,2,4-5,7-12H2,1H3
InChIKeyZTABUQVNMSGRFI-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.72
Rot. Bonds7

About [1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone

[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone (PubChem CID 71853509) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is [1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone
PubChem CID71853509
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone
SMILESCc1ccc(-n2ncc(C(=O)N3CCC(OCCCO)CC3)c2C2CC2)cc1Cl
InChIInChI=1S/C22H28ClN3O3/c1-15-3-6-17(13-20(15)23)26-21(16-4-5-16)19(14-24-26)22(28)25-9-7-18(8-10-25)29-12-2-11-27/h3,6,13-14,16,18,27H,2,4-5,7-12H2,1H3
InChIKeyZTABUQVNMSGRFI-UHFFFAOYSA-N
XLogP3.72
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone?
The IUPAC name of [1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone (CID 71853509) is [1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone?
The canonical SMILES for [1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone is Cc1ccc(-n2ncc(C(=O)N3CCC(OCCCO)CC3)c2C2CC2)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone?
The InChIKey is ZTABUQVNMSGRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-15-3-6-17(13-20(15)23)26-21(16-4-5-16)19(14-24-26)22(28)25-9-7-18(8-10-25)29-12-2-11-27/h3,6,13-14,16,18,27H,2,4-5,7-12H2,1H3.
What are the key properties of [1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone?
[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone has a molecular weight of 417.94 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazol-4-yl]-[4-(3-hydroxypropoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 71853509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).