3-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride

C17H22ClF2N5O2 — CID 137251719

IUPAC3-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)N1CCC(F)(F)C1.Cl
InChIInChI=1S/C17H21F2N5O2.ClH/c1-10-14(16(26)23-7-4-17(18,19)9-23)15-21-13(25)8-12(24(15)22-10)11-2-5-20-6-3-11;/h8,11,20H,2-7,9H2,1H3,(H,21,25);1H
InChIKeyRJISARCGHYSDHG-UHFFFAOYSA-N
MW401.85 g/mol
LogP1.70
Rot. Bonds2

About 3-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride

3-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride (PubChem CID 137251719) has the molecular formula C17H22ClF2N5O2 and a molecular weight of 401.85 g/mol. Its IUPAC name is 3-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride.

Molecular Properties

Compound Name3-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
PubChem CID137251719
Molecular FormulaC17H22ClF2N5O2
Molecular Weight401.85 g/mol
Exact Mass401.14
IUPAC Name3-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
SMILESCc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)N1CCC(F)(F)C1.Cl
InChIInChI=1S/C17H21F2N5O2.ClH/c1-10-14(16(26)23-7-4-17(18,19)9-23)15-21-13(25)8-12(24(15)22-10)11-2-5-20-6-3-11;/h8,11,20H,2-7,9H2,1H3,(H,21,25);1H
InChIKeyRJISARCGHYSDHG-UHFFFAOYSA-N
XLogP1.70
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US10118930, Example 101
CID 137018280
US10118930, Example 367
CID 137018439
US10118930, Example 24
CID 137018454
US10118930, Example 457
CID 137018477
US10118930, Example 461
CID 137018487
US10118930, Example 429
CID 137018588
US10118930, Example 465
CID 137018619
US10118930, Example 466
CID 137018636
US10118930, Example 454
CID 137018702
US10118930, Example 459
CID 137018703
2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 137049312
US10118930, Example 317
CID 137018316

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
The IUPAC name of 3-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride (CID 137251719) is 3-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride.
What is the SMILES notation for 3-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
The canonical SMILES for 3-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride is Cc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1C(=O)N1CCC(F)(F)C1.Cl.
What is the InChIKey of 3-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
The InChIKey is RJISARCGHYSDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O2.ClH/c1-10-14(16(26)23-7-4-17(18,19)9-23)15-21-13(25)8-12(24(15)22-10)11-2-5-20-6-3-11;/h8,11,20H,2-7,9H2,1H3,(H,21,25);1H.
What are the key properties of 3-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride?
3-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride has a molecular weight of 401.85 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride is sourced from PubChem (CID 137251719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).