(3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide

C20H21ClFN5O3 — CID 93008790

IUPAC(3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCCN(C(=O)c2cc3n(n2)CCN(Cc2c(F)cccc2Cl)C3=O)C1
InChIInChI=1S/C20H21ClFN5O3/c21-14-4-1-5-15(22)13(14)11-26-7-8-27-17(20(26)30)9-16(24-27)19(29)25-6-2-3-12(10-25)18(23)28/h1,4-5,9,12H,2-3,6-8,10-11H2,(H2,23,28)/t12-/m1/s1
InChIKeyBXCWJUBVDQPCIX-GFCCVEGCSA-N
MW433.87 g/mol
LogP1.67
Rot. Bonds4

About (3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide

(3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide (PubChem CID 93008790) has the molecular formula C20H21ClFN5O3 and a molecular weight of 433.87 g/mol. Its IUPAC name is (3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide
PubChem CID93008790
Molecular FormulaC20H21ClFN5O3
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC Name(3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCCN(C(=O)c2cc3n(n2)CCN(Cc2c(F)cccc2Cl)C3=O)C1
InChIInChI=1S/C20H21ClFN5O3/c21-14-4-1-5-15(22)13(14)11-26-7-8-27-17(20(26)30)9-16(24-27)19(29)25-6-2-3-12(10-25)18(23)28/h1,4-5,9,12H,2-3,6-8,10-11H2,(H2,23,28)/t12-/m1/s1
InChIKeyBXCWJUBVDQPCIX-GFCCVEGCSA-N
XLogP1.67
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 93006169
5-[(2-chloro-6-fluorophenyl)methyl]-N-(cyclopropylmethyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46169918
5-[(2-chloro-6-fluorophenyl)methyl]-N-ethoxy-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46077412
5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-N-(2-piperidin-1-ylethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46077388
5-[(2-fluorophenyl)methyl]-2-(4-piperidin-1-ylpiperidine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46078746
ethyl 1-[5-[(3,5-dimethoxyphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxylate
CID 46077433
5-[(4-chlorophenyl)methyl]-2-(piperidine-1-carbonyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 50797858
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]piperidine-4-carboxamide
CID 43923255
5-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46169272
N-(1-benzylpiperidin-4-yl)-5-[(2,6-dichlorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46077623
5-[(2-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 42875275

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide (CID 93008790) is (3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide is NC(=O)[C@@H]1CCCN(C(=O)c2cc3n(n2)CCN(Cc2c(F)cccc2Cl)C3=O)C1.
What is the InChIKey of (3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide?
The InChIKey is BXCWJUBVDQPCIX-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21ClFN5O3/c21-14-4-1-5-15(22)13(14)11-26-7-8-27-17(20(26)30)9-16(24-27)19(29)25-6-2-3-12(10-25)18(23)28/h1,4-5,9,12H,2-3,6-8,10-11H2,(H2,23,28)/t12-/m1/s1.
What are the key properties of (3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide?
(3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide has a molecular weight of 433.87 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 93008790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).