2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid

C12H18N4O5 — CID 106105888

IUPAC2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid
SMILESCn1ccc(CCNC(=O)NC(CCC(=O)O)C(=O)O)n1
InChIInChI=1S/C12H18N4O5/c1-16-7-5-8(15-16)4-6-13-12(21)14-9(11(19)20)2-3-10(17)18/h5,7,9H,2-4,6H2,1H3,(H,17,18)(H,19,20)(H2,13,14,21)
InChIKeyBEGHQVVSRJQXHD-UHFFFAOYSA-N
MW298.30 g/mol
LogP-0.42
Rot. Bonds8

About 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid

2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid (PubChem CID 106105888) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid
PubChem CID106105888
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid
SMILESCn1ccc(CCNC(=O)NC(CCC(=O)O)C(=O)O)n1
InChIInChI=1S/C12H18N4O5/c1-16-7-5-8(15-16)4-6-13-12(21)14-9(11(19)20)2-3-10(17)18/h5,7,9H,2-4,6H2,1H3,(H,17,18)(H,19,20)(H2,13,14,21)
InChIKeyBEGHQVVSRJQXHD-UHFFFAOYSA-N
XLogP-0.42
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid
CID 106106046
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 106106029
4-[2-(1-methylpyrazol-3-yl)ethylamino]pentanoic acid
CID 106104330
2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid
CID 82874207
5-[2-(1-methylpyrazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 104630849
4-methoxy-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
CID 82873698
2-[2-(1-methylpyrazol-3-yl)ethylamino]acetic acid
CID 106104698
4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82867015
(2R)-4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82874077
2,2-dimethyl-3-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 114144062
2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide
CID 106104407
3-[tert-butyl-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 106106032

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid?
The IUPAC name of 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid (CID 106105888) is 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid is Cn1ccc(CCNC(=O)NC(CCC(=O)O)C(=O)O)n1.
What is the InChIKey of 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid?
The InChIKey is BEGHQVVSRJQXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-16-7-5-8(15-16)4-6-13-12(21)14-9(11(19)20)2-3-10(17)18/h5,7,9H,2-4,6H2,1H3,(H,17,18)(H,19,20)(H2,13,14,21).
What are the key properties of 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid?
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid has a molecular weight of 298.30 g/mol, XLogP of -0.42, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]pentanedioic acid is sourced from PubChem (CID 106105888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).