7-(benzylamino)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C25H23FN6O3 — CID 67540289

IUPAC7-(benzylamino)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C25H23FN6O3/c26-18-6-8-19(9-7-18)30-10-12-31(13-11-30)24(33)20-15-28-23-21(25(34)35)16-29-32(23)22(20)27-14-17-4-2-1-3-5-17/h1-9,15-16,27H,10-14H2,(H,34,35)
InChIKeyNAJYBYMKVJUTLY-UHFFFAOYSA-N
MW474.50 g/mol
LogP3.14
Rot. Bonds6

About 7-(benzylamino)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-(benzylamino)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 67540289) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is 7-(benzylamino)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-(benzylamino)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID67540289
Molecular FormulaC25H23FN6O3
Molecular Weight474.50 g/mol
Exact Mass474.18
IUPAC Name7-(benzylamino)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C25H23FN6O3/c26-18-6-8-19(9-7-18)30-10-12-31(13-11-30)24(33)20-15-28-23-21(25(34)35)16-29-32(23)22(20)27-14-17-4-2-1-3-5-17/h1-9,15-16,27H,10-14H2,(H,34,35)
InChIKeyNAJYBYMKVJUTLY-UHFFFAOYSA-N
XLogP3.14
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(benzylamino)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-(benzylamino)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 67540289) is 7-(benzylamino)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-(benzylamino)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-(benzylamino)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cnc12.
What is the InChIKey of 7-(benzylamino)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is NAJYBYMKVJUTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3/c26-18-6-8-19(9-7-18)30-10-12-31(13-11-30)24(33)20-15-28-23-21(25(34)35)16-29-32(23)22(20)27-14-17-4-2-1-3-5-17/h1-9,15-16,27H,10-14H2,(H,34,35).
What are the key properties of 7-(benzylamino)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-(benzylamino)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 474.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylamino)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 67540289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).