ethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate

C25H29N5O3 — CID 59564539

IUPACethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2ccccc2N2CCN(C(=O)Cn3nc(C)cc3C)CC2)c1
InChIInChI=1S/C25H29N5O3/c1-4-33-25(32)21-14-20(15-26-16-21)22-7-5-6-8-23(22)28-9-11-29(12-10-28)24(31)17-30-19(3)13-18(2)27-30/h5-8,13-16H,4,9-12,17H2,1-3H3
InChIKeyXGNZJFYQWVUGEH-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.09
Rot. Bonds6

About ethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate

ethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate (PubChem CID 59564539) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate
PubChem CID59564539
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Nameethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2ccccc2N2CCN(C(=O)Cn3nc(C)cc3C)CC2)c1
InChIInChI=1S/C25H29N5O3/c1-4-33-25(32)21-14-20(15-26-16-21)22-7-5-6-8-23(22)28-9-11-29(12-10-28)24(31)17-30-19(3)13-18(2)27-30/h5-8,13-16H,4,9-12,17H2,1-3H3
InChIKeyXGNZJFYQWVUGEH-UHFFFAOYSA-N
XLogP3.09
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 2405912
CID 2405912
CID 4882528
CID 4882528
CID 20855126
CID 20855126
CID 11508699
CID 11508699
CID 24792048
CID 24792048
CID 24794002
CID 24794002
CID 752167
CID 752167
CID 883633
CID 883633
CID 1287871
CID 1287871
CID 1288496
CID 1288496
CID 2121566
CID 2121566
CID 2369828
CID 2369828

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate (CID 59564539) is ethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2ccccc2N2CCN(C(=O)Cn3nc(C)cc3C)CC2)c1.
What is the InChIKey of ethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate?
The InChIKey is XGNZJFYQWVUGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-4-33-25(32)21-14-20(15-26-16-21)22-7-5-6-8-23(22)28-9-11-29(12-10-28)24(31)17-30-19(3)13-18(2)27-30/h5-8,13-16H,4,9-12,17H2,1-3H3.
What are the key properties of ethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate?
ethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 59564539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).