ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate

C27H29N7O3 — CID 46093391

IUPACethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cc(C)nn4C)CC3)cc2)n(-c2ccccn2)n1
InChIInChI=1S/C27H29N7O3/c1-4-37-27(36)22-18-23(34(30-22)25-7-5-6-12-28-25)20-8-10-21(11-9-20)32-13-15-33(16-14-32)26(35)24-17-19(2)29-31(24)3/h5-12,17-18H,4,13-16H2,1-3H3
InChIKeyUWAHKNUCUNQABR-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.12
Rot. Bonds6

About ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate

ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (PubChem CID 46093391) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
PubChem CID46093391
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Nameethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cc(C)nn4C)CC3)cc2)n(-c2ccccn2)n1
InChIInChI=1S/C27H29N7O3/c1-4-37-27(36)22-18-23(34(30-22)25-7-5-6-12-28-25)20-8-10-21(11-9-20)32-13-15-33(16-14-32)26(35)24-17-19(2)29-31(24)3/h5-12,17-18H,4,13-16H2,1-3H3
InChIKeyUWAHKNUCUNQABR-UHFFFAOYSA-N
XLogP3.12
TPSA98.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate (CID 46093391) is ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cc(C)nn4C)CC3)cc2)n(-c2ccccn2)n1.
What is the InChIKey of ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
The InChIKey is UWAHKNUCUNQABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-4-37-27(36)22-18-23(34(30-22)25-7-5-6-12-28-25)20-8-10-21(11-9-20)32-13-15-33(16-14-32)26(35)24-17-19(2)29-31(24)3/h5-12,17-18H,4,13-16H2,1-3H3.
What are the key properties of ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate?
ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate has a molecular weight of 499.58 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 46093391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).