methyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate

C23H21FN4O5 — CID 59462731

IUPACmethyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)OC)nc2c(F)cnn12
InChIInChI=1S/C23H21FN4O5/c1-4-9-33-22(30)14-5-6-15-13(12(14)2)7-8-17(15)27-21(29)19-10-18(23(31)32-3)26-20-16(24)11-25-28(19)20/h4-6,10-11,17H,1,7-9H2,2-3H3,(H,27,29)/t17-/m0/s1
InChIKeyOMOLZEDJVZHNBY-KRWDZBQOSA-N
MW452.44 g/mol
LogP2.72
Rot. Bonds6

About methyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 59462731) has the molecular formula C23H21FN4O5 and a molecular weight of 452.44 g/mol. Its IUPAC name is methyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID59462731
Molecular FormulaC23H21FN4O5
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Namemethyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)OC)nc2c(F)cnn12
InChIInChI=1S/C23H21FN4O5/c1-4-9-33-22(30)14-5-6-15-13(12(14)2)7-8-17(15)27-21(29)19-10-18(23(31)32-3)26-20-16(24)11-25-28(19)20/h4-6,10-11,17H,1,7-9H2,2-3H3,(H,27,29)/t17-/m0/s1
InChIKeyOMOLZEDJVZHNBY-KRWDZBQOSA-N
XLogP2.72
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 59462731) is methyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)OC)nc2c(F)cnn12.
What is the InChIKey of methyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is OMOLZEDJVZHNBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21FN4O5/c1-4-9-33-22(30)14-5-6-15-13(12(14)2)7-8-17(15)27-21(29)19-10-18(23(31)32-3)26-20-16(24)11-25-28(19)20/h4-6,10-11,17H,1,7-9H2,2-3H3,(H,27,29)/t17-/m0/s1.
What are the key properties of methyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 452.44 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 59462731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).