4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C26H27Cl2N7O2 — CID 162378102

IUPAC4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCC(C)Oc1cccnc1-c1ccc(CN2C(=O)CCn3nc(-c4c(Cl)cnn4C(C)C)nc32)cc1Cl
InChIInChI=1S/C26H27Cl2N7O2/c1-15(2)35-24(20(28)13-30-35)25-31-26-33(22(36)9-11-34(26)32-25)14-17-7-8-18(19(27)12-17)23-21(37-16(3)4)6-5-10-29-23/h5-8,10,12-13,15-16H,9,11,14H2,1-4H3
InChIKeyBNCAMBLMHJHBTJ-UHFFFAOYSA-N
MW540.46 g/mol
LogP5.82
Rot. Bonds7

About 4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 162378102) has the molecular formula C26H27Cl2N7O2 and a molecular weight of 540.46 g/mol. Its IUPAC name is 4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID162378102
Molecular FormulaC26H27Cl2N7O2
Molecular Weight540.46 g/mol
Exact Mass539.16
IUPAC Name4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCC(C)Oc1cccnc1-c1ccc(CN2C(=O)CCn3nc(-c4c(Cl)cnn4C(C)C)nc32)cc1Cl
InChIInChI=1S/C26H27Cl2N7O2/c1-15(2)35-24(20(28)13-30-35)25-31-26-33(22(36)9-11-34(26)32-25)14-17-7-8-18(19(27)12-17)23-21(37-16(3)4)6-5-10-29-23/h5-8,10,12-13,15-16H,9,11,14H2,1-4H3
InChIKeyBNCAMBLMHJHBTJ-UHFFFAOYSA-N
XLogP5.82
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one with MolForge

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Related Compounds

2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[4-[3-(2,2-difluoroethoxy)-2-pyridinyl]phenyl]methyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 162378830
4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 168841751
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[1-[4-[5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 162378221
3-[4-[[2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenyl]-1-methylpyrazole-4-carbonitrile
CID 162378328
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[4-(1-ethyl-4-methylimidazol-2-yl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 162378735
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-8-one
CID 162378390
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[6-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 162378373
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
CID 175612691
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-[[5-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]pyrimidin-2-yl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 162378231
4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 20919982
4-[[2-(2-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid
CID 53213062
1-[[3-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]piperidine-2,6-dione
CID 10622766

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 162378102) is 4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CC(C)Oc1cccnc1-c1ccc(CN2C(=O)CCn3nc(-c4c(Cl)cnn4C(C)C)nc32)cc1Cl.
What is the InChIKey of 4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is BNCAMBLMHJHBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N7O2/c1-15(2)35-24(20(28)13-30-35)25-31-26-33(22(36)9-11-34(26)32-25)14-17-7-8-18(19(27)12-17)23-21(37-16(3)4)6-5-10-29-23/h5-8,10,12-13,15-16H,9,11,14H2,1-4H3.
What are the key properties of 4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 540.46 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-(3-propan-2-yloxy-2-pyridinyl)phenyl]methyl]-2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 162378102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).