(2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid

C18H30N4O2 — CID 97187483

IUPAC(2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
SMILESCc1nn(C)c(C)c1[C@H](C(=O)O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C18H30N4O2/c1-13-16(14(2)20(3)19-13)17(18(23)24)22-11-9-21(10-12-22)15-7-5-4-6-8-15/h15,17H,4-12H2,1-3H3,(H,23,24)/t17-/m1/s1
InChIKeyQTWAEVLLNKHDQU-QGZVFWFLSA-N
MW334.46 g/mol
LogP2.11
Rot. Bonds4

About (2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid

(2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid (PubChem CID 97187483) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
PubChem CID97187483
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
SMILESCc1nn(C)c(C)c1[C@H](C(=O)O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C18H30N4O2/c1-13-16(14(2)20(3)19-13)17(18(23)24)22-11-9-21(10-12-22)15-7-5-4-6-8-15/h15,17H,4-12H2,1-3H3,(H,23,24)/t17-/m1/s1
InChIKeyQTWAEVLLNKHDQU-QGZVFWFLSA-N
XLogP2.11
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The IUPAC name of (2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid (CID 97187483) is (2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid.
What is the SMILES notation for (2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The canonical SMILES for (2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid is Cc1nn(C)c(C)c1[C@H](C(=O)O)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of (2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The InChIKey is QTWAEVLLNKHDQU-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-13-16(14(2)20(3)19-13)17(18(23)24)22-11-9-21(10-12-22)15-7-5-4-6-8-15/h15,17H,4-12H2,1-3H3,(H,23,24)/t17-/m1/s1.
What are the key properties of (2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
(2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid has a molecular weight of 334.46 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 97187483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).