(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate

C21H22ClN5O2 — CID 78851985

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1COC(=O)C1CCN(c2cnccn2)CC1
InChIInChI=1S/C21H22ClN5O2/c1-15-18(20(22)27(25-15)17-5-3-2-4-6-17)14-29-21(28)16-7-11-26(12-8-16)19-13-23-9-10-24-19/h2-6,9-10,13,16H,7-8,11-12,14H2,1H3
InChIKeyUACBVYUBQCFETJ-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.58
Rot. Bonds5

About (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate (PubChem CID 78851985) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate
PubChem CID78851985
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1COC(=O)C1CCN(c2cnccn2)CC1
InChIInChI=1S/C21H22ClN5O2/c1-15-18(20(22)27(25-15)17-5-3-2-4-6-17)14-29-21(28)16-7-11-26(12-8-16)19-13-23-9-10-24-19/h2-6,9-10,13,16H,7-8,11-12,14H2,1H3
InChIKeyUACBVYUBQCFETJ-UHFFFAOYSA-N
XLogP3.58
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate (CID 78851985) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate is Cc1nn(-c2ccccc2)c(Cl)c1COC(=O)C1CCN(c2cnccn2)CC1.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate?
The InChIKey is UACBVYUBQCFETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-15-18(20(22)27(25-15)17-5-3-2-4-6-17)14-29-21(28)16-7-11-26(12-8-16)19-13-23-9-10-24-19/h2-6,9-10,13,16H,7-8,11-12,14H2,1H3.
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-pyrazin-2-ylpiperidine-4-carboxylate is sourced from PubChem (CID 78851985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).