(2R)-2-[[(5R)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]amino]-3-methylbutanoic acid

C12H17N3O3 — CID 698050

IUPAC(2R)-2-[[(5R)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](N[C@H]1CC(c2ccco2)=NN1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-7(2)11(12(16)17)13-10-6-8(14-15-10)9-4-3-5-18-9/h3-5,7,10-11,13,15H,6H2,1-2H3,(H,16,17)/t10-,11-/m1/s1
InChIKeyICFOLRWGJBTDQK-GHMZBOCLSA-N
MW251.29 g/mol
LogP1.00
Rot. Bonds5

About (2R)-2-[[(5R)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]amino]-3-methylbutanoic acid

(2R)-2-[[(5R)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]amino]-3-methylbutanoic acid (PubChem CID 698050) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2R)-2-[[(5R)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(5R)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]amino]-3-methylbutanoic acid
PubChem CID698050
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2R)-2-[[(5R)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](N[C@H]1CC(c2ccco2)=NN1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-7(2)11(12(16)17)13-10-6-8(14-15-10)9-4-3-5-18-9/h3-5,7,10-11,13,15H,6H2,1-2H3,(H,16,17)/t10-,11-/m1/s1
InChIKeyICFOLRWGJBTDQK-GHMZBOCLSA-N
XLogP1.00
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(5R)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(5R)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]amino]-3-methylbutanoic acid (CID 698050) is (2R)-2-[[(5R)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(5R)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(5R)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]amino]-3-methylbutanoic acid is CC(C)[C@@H](N[C@H]1CC(c2ccco2)=NN1)C(=O)O.
What is the InChIKey of (2R)-2-[[(5R)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]amino]-3-methylbutanoic acid?
The InChIKey is ICFOLRWGJBTDQK-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(2)11(12(16)17)13-10-6-8(14-15-10)9-4-3-5-18-9/h3-5,7,10-11,13,15H,6H2,1-2H3,(H,16,17)/t10-,11-/m1/s1.
What are the key properties of (2R)-2-[[(5R)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]amino]-3-methylbutanoic acid?
(2R)-2-[[(5R)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]amino]-3-methylbutanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(5R)-3-(furan-2-yl)-4,5-dihydro-1H-pyrazol-5-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 698050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).