5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

C20H19ClN6O2 — CID 154819824

IUPAC5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
SMILESN#Cc1cc2n(n1)CCN(C(=O)C1CCCN(c3nc4cc(Cl)ccc4o3)C1)C2
InChIInChI=1S/C20H19ClN6O2/c21-14-3-4-18-17(8-14)23-20(29-18)26-5-1-2-13(11-26)19(28)25-6-7-27-16(12-25)9-15(10-22)24-27/h3-4,8-9,13H,1-2,5-7,11-12H2
InChIKeyQBMILKVVLYAGLJ-UHFFFAOYSA-N
MW410.87 g/mol
LogP2.81
Rot. Bonds2

About 5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile (PubChem CID 154819824) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
PubChem CID154819824
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Name5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
SMILESN#Cc1cc2n(n1)CCN(C(=O)C1CCCN(c3nc4cc(Cl)ccc4o3)C1)C2
InChIInChI=1S/C20H19ClN6O2/c21-14-3-4-18-17(8-14)23-20(29-18)26-5-1-2-13(11-26)19(28)25-6-7-27-16(12-25)9-15(10-22)24-27/h3-4,8-9,13H,1-2,5-7,11-12H2
InChIKeyQBMILKVVLYAGLJ-UHFFFAOYSA-N
XLogP2.81
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-thiomorpholin-4-ylmethanone
CID 155800806
1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-3-amine;hydrochloride
CID 90484315
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 154567273
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(methanesulfonamido)ethyl]piperidine-3-carboxamide
CID 155497627
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[2-(1H-pyrazol-5-yl)ethyl]piperidine-3-carboxamide
CID 154818376
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[[1-(methoxymethyl)cyclobutyl]methyl]piperidine-3-carboxamide
CID 155505078
1-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 154817860
[4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 165435446
4-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopentylpiperazine-1-carboxamide
CID 71520912
[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-cyclopropylmethanone
CID 171335973
1-(5-chloro-1,3-benzoxazol-2-yl)-N-(1-ethoxy-2-methylpropan-2-yl)piperidine-3-carboxamide;formic acid
CID 163333712

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile?
The IUPAC name of 5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile (CID 154819824) is 5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile is N#Cc1cc2n(n1)CCN(C(=O)C1CCCN(c3nc4cc(Cl)ccc4o3)C1)C2.
What is the InChIKey of 5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile?
The InChIKey is QBMILKVVLYAGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c21-14-3-4-18-17(8-14)23-20(29-18)26-5-1-2-13(11-26)19(28)25-6-7-27-16(12-25)9-15(10-22)24-27/h3-4,8-9,13H,1-2,5-7,11-12H2.
What are the key properties of 5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile?
5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile has a molecular weight of 410.87 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-chloro-1,3-benzoxazol-2-yl)piperidine-3-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonitrile is sourced from PubChem (CID 154819824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).