1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one

C25H30F3N5O2 — CID 86767216

IUPAC1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one
SMILESCC1=CC2=NC(=O)c3cnn(CC4CC4)c3C2=CC1C(=O)N1C[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C
InChIInChI=1S/C25H30F3N5O2/c1-14-8-21-19(22-20(23(34)30-21)10-29-33(22)13-17-4-5-17)9-18(14)24(35)32-12-15(2)31(11-16(32)3)7-6-25(26,27)28/h8-10,15-18H,4-7,11-13H2,1-3H3/t15-,16+,18?/m1/s1
InChIKeyNKWDPQGXVQRLFK-LNKXUWQBSA-N
MW489.54 g/mol
LogP3.72
Rot. Bonds5

About 1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one

1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 86767216) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID86767216
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC Name1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one
SMILESCC1=CC2=NC(=O)c3cnn(CC4CC4)c3C2=CC1C(=O)N1C[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C
InChIInChI=1S/C25H30F3N5O2/c1-14-8-21-19(22-20(23(34)30-21)10-29-33(22)13-17-4-5-17)9-18(14)24(35)32-12-15(2)31(11-16(32)3)7-6-25(26,27)28/h8-10,15-18H,4-7,11-13H2,1-3H3/t15-,16+,18?/m1/s1
InChIKeyNKWDPQGXVQRLFK-LNKXUWQBSA-N
XLogP3.72
TPSA70.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of 1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one (CID 86767216) is 1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one is CC1=CC2=NC(=O)c3cnn(CC4CC4)c3C2=CC1C(=O)N1C[C@@H](C)N(CCC(F)(F)F)C[C@@H]1C.
What is the InChIKey of 1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is NKWDPQGXVQRLFK-LNKXUWQBSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-14-8-21-19(22-20(23(34)30-21)10-29-33(22)13-17-4-5-17)9-18(14)24(35)32-12-15(2)31(11-16(32)3)7-6-25(26,27)28/h8-10,15-18H,4-7,11-13H2,1-3H3/t15-,16+,18?/m1/s1.
What are the key properties of 1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one?
1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 489.54 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 86767216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).