1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid

C13H18N4O3 — CID 167910049

IUPAC1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)Nc1cc2n(n1)CCC2
InChIInChI=1S/C13H18N4O3/c18-11(19)13(4-2-5-13)8-14-12(20)15-10-7-9-3-1-6-17(9)16-10/h7H,1-6,8H2,(H,18,19)(H2,14,15,16,20)
InChIKeyFEVDTXXABQEMGW-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.21
Rot. Bonds4

About 1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid

1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 167910049) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID167910049
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)Nc1cc2n(n1)CCC2
InChIInChI=1S/C13H18N4O3/c18-11(19)13(4-2-5-13)8-14-12(20)15-10-7-9-3-1-6-17(9)16-10/h7H,1-6,8H2,(H,18,19)(H2,14,15,16,20)
InChIKeyFEVDTXXABQEMGW-UHFFFAOYSA-N
XLogP1.21
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-(5-methylpyrazin-2-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)urea
CID 166280824
1-[[(1-methylpyrazol-3-yl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436760
1-[[(4-bromo-2,6-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446329
1-[[(2,5-dibromophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446547
2-[ethyl-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122093398
1-[[(3-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433937
1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445346
1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446980
1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 107628973
1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436676
6-bromo-N-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 146105895
1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 107971653

Frequently Asked Questions

What is the IUPAC name of 1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid (CID 167910049) is 1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCC1)Nc1cc2n(n1)CCC2.
What is the InChIKey of 1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is FEVDTXXABQEMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c18-11(19)13(4-2-5-13)8-14-12(20)15-10-7-9-3-1-6-17(9)16-10/h7H,1-6,8H2,(H,18,19)(H2,14,15,16,20).
What are the key properties of 1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid?
1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167910049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).