2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid

C12H20N4O3 — CID 112671622

IUPAC2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
SMILESCc1nn(C)cc1CNC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C12H20N4O3/c1-8(2)16(7-11(17)18)12(19)13-5-10-6-15(4)14-9(10)3/h6,8H,5,7H2,1-4H3,(H,13,19)(H,17,18)
InChIKeyDVPSZABSCPQBPD-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.73
Rot. Bonds5

About 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid

2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid (PubChem CID 112671622) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
PubChem CID112671622
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
SMILESCc1nn(C)cc1CNC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C12H20N4O3/c1-8(2)16(7-11(17)18)12(19)13-5-10-6-15(4)14-9(10)3/h6,8H,5,7H2,1-4H3,(H,13,19)(H,17,18)
InChIKeyDVPSZABSCPQBPD-UHFFFAOYSA-N
XLogP0.73
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 4121012
N~2~-[(dimethylamino)carbonyl]-N~1~-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]glycinamide
CID 86285523
3-[(1S)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 97309483
2-[(2-Methylpyrazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266207
2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266735
2-[2-(1-Methylpyrazol-4-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 80685704
2-[(1-Methylpyrazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 82873963
2-[(1,3-Dimethylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 83095175
(2S)-N,N-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]propanamide
CID 86819579
2-[(1,5-Dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104004573
2-[(1,5-Dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106037994
1-(2-Hydroxyethyl)-1-methyl-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]urea
CID 109924853

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid (CID 112671622) is 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid is Cc1nn(C)cc1CNC(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid?
The InChIKey is DVPSZABSCPQBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(2)16(7-11(17)18)12(19)13-5-10-6-15(4)14-9(10)3/h6,8H,5,7H2,1-4H3,(H,13,19)(H,17,18).
What are the key properties of 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid?
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid has a molecular weight of 268.32 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 112671622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).