1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C21H18F3N7O3 — CID 137064093

IUPAC1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(C[C@@H]4CCN(c5ccc(C(F)(F)F)cc5)C4)c3c(=O)[nH]2)c1
InChIInChI=1S/C21H18F3N7O3/c22-21(23,24)14-1-3-15(4-2-14)29-6-5-12(9-29)10-30-17-16(8-26-30)27-20(28-18(17)32)31-11-13(7-25-31)19(33)34/h1-4,7-8,11-12H,5-6,9-10H2,(H,33,34)(H,27,28,32)/t12-/m1/s1
InChIKeyFJSDXLOTCYSCBX-GFCCVEGCSA-N
MW473.42 g/mol
LogP2.55
Rot. Bonds5

About 1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137064093) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is 1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137064093
Molecular FormulaC21H18F3N7O3
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC Name1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(C[C@@H]4CCN(c5ccc(C(F)(F)F)cc5)C4)c3c(=O)[nH]2)c1
InChIInChI=1S/C21H18F3N7O3/c22-21(23,24)14-1-3-15(4-2-14)29-6-5-12(9-29)10-30-17-16(8-26-30)27-20(28-18(17)32)31-11-13(7-25-31)19(33)34/h1-4,7-8,11-12H,5-6,9-10H2,(H,33,34)(H,27,28,32)/t12-/m1/s1
InChIKeyFJSDXLOTCYSCBX-GFCCVEGCSA-N
XLogP2.55
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

1-[7-oxo-1-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252285
1-[1-[[3-fluoro-4-(2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252288
1-[7-oxo-2-[(4-phenylphenyl)methyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137028741
1-[1-[2-(6-ethylnaphthalen-2-yl)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137083353
Hif-phd-IN-1
CID 137092773
1-[1-[(3,4-dichlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137127980
1-[1-[bis(4-chlorophenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137150345
1-[4-oxo-5-[(4-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 156021163
1-[7-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252279
1-[1-[[4-(2-fluorophenyl)phenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252286
1-[1-[(2-fluoro-4-phenylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252287
1-[1-[(3-fluoro-4-phenylphenyl)methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 136252289

Frequently Asked Questions

What is the IUPAC name of 1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137064093) is 1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3cnn(C[C@@H]4CCN(c5ccc(C(F)(F)F)cc5)C4)c3c(=O)[nH]2)c1.
What is the InChIKey of 1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is FJSDXLOTCYSCBX-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c22-21(23,24)14-1-3-15(4-2-14)29-6-5-12(9-29)10-30-17-16(8-26-30)27-20(28-18(17)32)31-11-13(7-25-31)19(33)34/h1-4,7-8,11-12H,5-6,9-10H2,(H,33,34)(H,27,28,32)/t12-/m1/s1.
What are the key properties of 1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 473.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-oxo-1-[[(3R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137064093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).