2-[[5-hydroxy-4-(3-methylbutyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]acetic acid

C14H18N4O5 — CID 25231737

IUPAC2-[[5-hydroxy-4-(3-methylbutyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]acetic acid
SMILESCC(C)CCn1c(O)c(C(=O)NCC(=O)O)c(=O)n2nccc12
InChIInChI=1S/C14H18N4O5/c1-8(2)4-6-17-9-3-5-16-18(9)14(23)11(13(17)22)12(21)15-7-10(19)20/h3,5,8,22H,4,6-7H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyPKDUAEIGMBBDQN-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.06
Rot. Bonds6

About 2-[[5-hydroxy-4-(3-methylbutyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]acetic acid

2-[[5-hydroxy-4-(3-methylbutyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]acetic acid (PubChem CID 25231737) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[[5-hydroxy-4-(3-methylbutyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-hydroxy-4-(3-methylbutyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]acetic acid
PubChem CID25231737
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Name2-[[5-hydroxy-4-(3-methylbutyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]acetic acid
SMILESCC(C)CCn1c(O)c(C(=O)NCC(=O)O)c(=O)n2nccc12
InChIInChI=1S/C14H18N4O5/c1-8(2)4-6-17-9-3-5-16-18(9)14(23)11(13(17)22)12(21)15-7-10(19)20/h3,5,8,22H,4,6-7H2,1-2H3,(H,15,21)(H,19,20)
InChIKeyPKDUAEIGMBBDQN-UHFFFAOYSA-N
XLogP0.06
TPSA125.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-4-(3-methylbutyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-hydroxy-4-(3-methylbutyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]acetic acid (CID 25231737) is 2-[[5-hydroxy-4-(3-methylbutyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-hydroxy-4-(3-methylbutyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-hydroxy-4-(3-methylbutyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]acetic acid is CC(C)CCn1c(O)c(C(=O)NCC(=O)O)c(=O)n2nccc12.
What is the InChIKey of 2-[[5-hydroxy-4-(3-methylbutyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]acetic acid?
The InChIKey is PKDUAEIGMBBDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5/c1-8(2)4-6-17-9-3-5-16-18(9)14(23)11(13(17)22)12(21)15-7-10(19)20/h3,5,8,22H,4,6-7H2,1-2H3,(H,15,21)(H,19,20).
What are the key properties of 2-[[5-hydroxy-4-(3-methylbutyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]acetic acid?
2-[[5-hydroxy-4-(3-methylbutyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]acetic acid has a molecular weight of 322.32 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-4-(3-methylbutyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 25231737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).