5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

C19H22F3N5O2 — CID 135879490

IUPAC5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCN(CCC)c1nc2c(-c3cccc(OC(F)(F)F)c3)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C19H22F3N5O2/c1-4-9-27(10-5-2)18-23-15-14(25-26(3)16(15)17(28)24-18)12-7-6-8-13(11-12)29-19(20,21)22/h6-8,11H,4-5,9-10H2,1-3H3,(H,23,24,28)
InChIKeyNFYHUFCINCOVJY-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.85
Rot. Bonds7

About 5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 135879490) has the molecular formula C19H22F3N5O2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID135879490
Molecular FormulaC19H22F3N5O2
Molecular Weight409.41 g/mol
Exact Mass409.17
IUPAC Name5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCN(CCC)c1nc2c(-c3cccc(OC(F)(F)F)c3)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C19H22F3N5O2/c1-4-9-27(10-5-2)18-23-15-14(25-26(3)16(15)17(28)24-18)12-7-6-8-13(11-12)29-19(20,21)22/h6-8,11H,4-5,9-10H2,1-3H3,(H,23,24,28)
InChIKeyNFYHUFCINCOVJY-UHFFFAOYSA-N
XLogP3.85
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-Ethoxyphenyl)-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]-7-pyrimidinone
CID 135401477
5-(4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135832625
5-(2-(cyclopropylmethoxy)phenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 136056128
3-(Tert-butyl)-5-(2-ethoxyphenyl)-1-methyl-4-hydropyrazolo[4,5-d]pyrimidin-7-o ne
CID 135401632
5-(3-Methoxy-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626423
5-(3,4-Dimethoxy-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626427
5-(2-Methoxy-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626439
5-(3,5-Dimethoxy-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626441
US9598423, Example 137
CID 118069229
5-[3-(difluoromethoxy)-4-hydroxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 136118627
5-(3,5-dimethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 136335013
US9598423, Example 138
CID 118069238

Frequently Asked Questions

What is the IUPAC name of 5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 135879490) is 5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCN(CCC)c1nc2c(-c3cccc(OC(F)(F)F)c3)nn(C)c2c(=O)[nH]1.
What is the InChIKey of 5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NFYHUFCINCOVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2/c1-4-9-27(10-5-2)18-23-15-14(25-26(3)16(15)17(28)24-18)12-7-6-8-13(11-12)29-19(20,21)22/h6-8,11H,4-5,9-10H2,1-3H3,(H,23,24,28).
What are the key properties of 5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 409.41 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dipropylamino)-1-methyl-3-[3-(trifluoromethoxy)phenyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135879490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).