2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetonitrile

C21H20ClN5O3 — CID 155351729

IUPAC2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetonitrile
SMILESCc1cn(CC#N)c(=O)c2c(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)cnn12
InChIInChI=1S/C21H20ClN5O3/c1-14-13-26(11-8-23)21(29)19-18(12-24-27(14)19)20(28)25-9-6-17(7-10-25)30-16-4-2-15(22)3-5-16/h2-5,12-13,17H,6-7,9-11H2,1H3
InChIKeyVPAUAVGZWQJCIC-UHFFFAOYSA-N
MW425.88 g/mol
LogP2.66
Rot. Bonds4

About 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetonitrile

2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetonitrile (PubChem CID 155351729) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetonitrile
PubChem CID155351729
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetonitrile
SMILESCc1cn(CC#N)c(=O)c2c(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)cnn12
InChIInChI=1S/C21H20ClN5O3/c1-14-13-26(11-8-23)21(29)19-18(12-24-27(14)19)20(28)25-9-6-17(7-10-25)30-16-4-2-15(22)3-5-16/h2-5,12-13,17H,6-7,9-11H2,1H3
InChIKeyVPAUAVGZWQJCIC-UHFFFAOYSA-N
XLogP2.66
TPSA92.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetonitrile?
The IUPAC name of 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetonitrile (CID 155351729) is 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetonitrile is Cc1cn(CC#N)c(=O)c2c(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)cnn12.
What is the InChIKey of 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetonitrile?
The InChIKey is VPAUAVGZWQJCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-14-13-26(11-8-23)21(29)19-18(12-24-27(14)19)20(28)25-9-6-17(7-10-25)30-16-4-2-15(22)3-5-16/h2-5,12-13,17H,6-7,9-11H2,1H3.
What are the key properties of 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetonitrile?
2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetonitrile has a molecular weight of 425.88 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetonitrile is sourced from PubChem (CID 155351729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).