[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone

C20H26N4O — CID 95585732

IUPAC[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
SMILESCc1ccccc1CN1CCN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)CC1
InChIInChI=1S/C20H26N4O/c1-15-5-3-4-6-16(15)14-23-7-9-24(10-8-23)20(25)19-11-18(19)17-12-21-22(2)13-17/h3-6,12-13,18-19H,7-11,14H2,1-2H3/t18-,19-/m1/s1
InChIKeyNGIJTINFWAEQDV-RTBURBONSA-N
MW338.45 g/mol
LogP2.18
Rot. Bonds4

About [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone (PubChem CID 95585732) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
PubChem CID95585732
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
SMILESCc1ccccc1CN1CCN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)CC1
InChIInChI=1S/C20H26N4O/c1-15-5-3-4-6-16(15)14-23-7-9-24(10-8-23)20(25)19-11-18(19)17-12-21-22(2)13-17/h3-6,12-13,18-19H,7-11,14H2,1-2H3/t18-,19-/m1/s1
InChIKeyNGIJTINFWAEQDV-RTBURBONSA-N
XLogP2.18
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone with MolForge

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Related Compounds

[2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 56820079
[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95590694
[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590682
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 95585896
[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95334365
[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95334362
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 95590699
[2-(1-methylpyrazol-4-yl)cyclopropyl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 56821626
[(2R)-4-benzyl-2-methylpiperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 124840211
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
CID 35280818
(4-cyclopentylpiperazin-1-yl)-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590740
(4-cyclopentylpiperazin-1-yl)-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590738

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
The IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone (CID 95585732) is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
The canonical SMILES for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone is Cc1ccccc1CN1CCN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)CC1.
What is the InChIKey of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
The InChIKey is NGIJTINFWAEQDV-RTBURBONSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15-5-3-4-6-16(15)14-23-7-9-24(10-8-23)20(25)19-11-18(19)17-12-21-22(2)13-17/h3-6,12-13,18-19H,7-11,14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone?
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone has a molecular weight of 338.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone is sourced from PubChem (CID 95585732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).