(4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone

C17H21ClN4O — CID 17126686

IUPAC(4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3c(Cl)cnn3C)CC2C)cc1
InChIInChI=1S/C17H21ClN4O/c1-12-4-6-14(7-5-12)22-9-8-21(11-13(22)2)17(23)16-15(18)10-19-20(16)3/h4-7,10,13H,8-9,11H2,1-3H3
InChIKeyXVLRYFOFPYOAIP-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.73
Rot. Bonds2

About (4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone

(4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 17126686) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
PubChem CID17126686
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name(4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3c(Cl)cnn3C)CC2C)cc1
InChIInChI=1S/C17H21ClN4O/c1-12-4-6-14(7-5-12)22-9-8-21(11-13(22)2)17(23)16-15(18)10-19-20(16)3/h4-7,10,13H,8-9,11H2,1-3H3
InChIKeyXVLRYFOFPYOAIP-UHFFFAOYSA-N
XLogP2.73
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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CID 843671
4-chloro-1-ethyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 1511737
(4-Chloro-2-methylpyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 6464474
N-(1-benzylpiperidin-4-yl)-2-methylpyrazole-3-carboxamide
CID 6468083
4-chloro-N-(2,3-dihydro-1H-inden-5-yl)-1-methyl-1H-pyrazole-5-carboxamide
CID 6469501
4-chloro-1-methyl-N'-[1-(3-pyridinyl)ethylidene]-1H-pyrazole-5-carbohydrazide
CID 9618019
4-chloro-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-1-methyl-1H-pyrazole-3-carboxamide
CID 1223574
1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-1,2,3,4-tetrahydroquinoline
CID 1225806
N-[2-(aminocarbonyl)phenyl]-4-chloro-1-ethyl-1H-pyrazole-3-carboxamide
CID 1511748
4-chloro-1-ethyl-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 2941510
4-chloro-1-methyl-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide
CID 3421069
N-(4-{N-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]ethanehydrazonoyl}phenyl)isonicotinamide
CID 5431792

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone (CID 17126686) is (4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)c3c(Cl)cnn3C)CC2C)cc1.
What is the InChIKey of (4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is XVLRYFOFPYOAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-12-4-6-14(7-5-12)22-9-8-21(11-13(22)2)17(23)16-15(18)10-19-20(16)3/h4-7,10,13H,8-9,11H2,1-3H3.
What are the key properties of (4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
(4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 332.84 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 17126686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).