(2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid

C17H23N5O2 — CID 97191653

IUPAC(2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
SMILESCc1nn(C)c(C)c1[C@@H](C(=O)O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C17H23N5O2/c1-12-15(13(2)20(3)19-12)16(17(23)24)22-10-8-21(9-11-22)14-4-6-18-7-5-14/h4-7,16H,8-11H2,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeySZYAXXWUNNFUTN-INIZCTEOSA-N
MW329.40 g/mol
LogP1.38
Rot. Bonds4

About (2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid

(2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid (PubChem CID 97191653) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
PubChem CID97191653
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
SMILESCc1nn(C)c(C)c1[C@@H](C(=O)O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C17H23N5O2/c1-12-15(13(2)20(3)19-12)16(17(23)24)22-10-8-21(9-11-22)14-4-6-18-7-5-14/h4-7,16H,8-11H2,1-3H3,(H,23,24)/t16-/m0/s1
InChIKeySZYAXXWUNNFUTN-INIZCTEOSA-N
XLogP1.38
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-pyridin-4-yl-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboxamide
CID 60595616
(2R)-2-(4-cyclohexylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
CID 97187483
2-(4-phenylpiperazin-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17395059
(E,2S)-5,5-dimethyl-2-(4-pyridin-4-ylpiperazin-1-yl)hex-3-enoic acid
CID 97199968
1-pentan-3-yl-4-pyridin-4-ylpiperazine
CID 20735179
(2S)-2-(6-piperidin-1-yl-3-pyridinyl)-2-(4-pyridin-4-ylpiperazin-1-yl)acetic acid
CID 97203633
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(4-phenylpiperazin-1-yl)acetic acid
CID 84745063
N-(4-fluorophenyl)-2-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide
CID 53384111
N-(4-ethyl-1,3-dimethylpyrazol-5-yl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 72938073
2-(1-methyl-2-phenylimidazol-4-yl)-2-(4-phenylpiperazin-1-yl)acetic acid
CID 84745657
(2R)-2-piperidin-1-yl-2-pyridin-4-ylacetic acid
CID 95359616

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The IUPAC name of (2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid (CID 97191653) is (2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid.
What is the SMILES notation for (2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The canonical SMILES for (2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid is Cc1nn(C)c(C)c1[C@@H](C(=O)O)N1CCN(c2ccncc2)CC1.
What is the InChIKey of (2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
The InChIKey is SZYAXXWUNNFUTN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-12-15(13(2)20(3)19-12)16(17(23)24)22-10-8-21(9-11-22)14-4-6-18-7-5-14/h4-7,16H,8-11H2,1-3H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid?
(2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid has a molecular weight of 329.40 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-pyridin-4-ylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 97191653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).