trans-(1S,3S)-3-[(4-methoxycarbonyl-5-methyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H17N3O5 — CID 95390894

IUPACtrans-(1S,3S)-3-[(4-methoxycarbonyl-5-methyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)c1c(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)n[nH]c1C
InChIInChI=1S/C13H17N3O5/c1-5-6(12(20)21-4)9(16-15-5)14-10(17)7-8(11(18)19)13(7,2)3/h7-8H,1-4H3,(H,18,19)(H2,14,15,16,17)/t7-,8-/m1/s1
InChIKeyXHKRSHHXIGAQOI-HTQZYQBOSA-N
MW295.30 g/mol
LogP0.80
Rot. Bonds4

About trans-(1S,3S)-3-[(4-methoxycarbonyl-5-methyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[(4-methoxycarbonyl-5-methyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95390894) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(4-methoxycarbonyl-5-methyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[(4-methoxycarbonyl-5-methyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95390894
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Nametrans-(1S,3S)-3-[(4-methoxycarbonyl-5-methyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)c1c(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)n[nH]c1C
InChIInChI=1S/C13H17N3O5/c1-5-6(12(20)21-4)9(16-15-5)14-10(17)7-8(11(18)19)13(7,2)3/h7-8H,1-4H3,(H,18,19)(H2,14,15,16,17)/t7-,8-/m1/s1
InChIKeyXHKRSHHXIGAQOI-HTQZYQBOSA-N
XLogP0.80
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(4-methoxycarbonyl-5-methyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[(4-methoxycarbonyl-5-methyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95390894) is trans-(1S,3S)-3-[(4-methoxycarbonyl-5-methyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[(4-methoxycarbonyl-5-methyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[(4-methoxycarbonyl-5-methyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COC(=O)c1c(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)n[nH]c1C.
What is the InChIKey of trans-(1S,3S)-3-[(4-methoxycarbonyl-5-methyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is XHKRSHHXIGAQOI-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-5-6(12(20)21-4)9(16-15-5)14-10(17)7-8(11(18)19)13(7,2)3/h7-8H,1-4H3,(H,18,19)(H2,14,15,16,17)/t7-,8-/m1/s1.
What are the key properties of trans-(1S,3S)-3-[(4-methoxycarbonyl-5-methyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[(4-methoxycarbonyl-5-methyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[(4-methoxycarbonyl-5-methyl-1H-pyrazol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95390894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).