1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid

C13H18ClN3O4 — CID 154740805

IUPAC1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOCC1(C(=O)O)CCCN1C(=O)CCn1cc(Cl)cn1
InChIInChI=1S/C13H18ClN3O4/c1-21-9-13(12(19)20)4-2-5-17(13)11(18)3-6-16-8-10(14)7-15-16/h7-8H,2-6,9H2,1H3,(H,19,20)
InChIKeyNAQVPUSLSWPGDW-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.02
Rot. Bonds6

About 1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid

1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 154740805) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is 1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID154740805
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
SMILESCOCC1(C(=O)O)CCCN1C(=O)CCn1cc(Cl)cn1
InChIInChI=1S/C13H18ClN3O4/c1-21-9-13(12(19)20)4-2-5-17(13)11(18)3-6-16-8-10(14)7-15-16/h7-8H,2-6,9H2,1H3,(H,19,20)
InChIKeyNAQVPUSLSWPGDW-UHFFFAOYSA-N
XLogP1.02
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chloropyrazol-1-yl)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]propan-1-one
CID 97147113
methyl 3-(4-chloropyrazol-1-yl)propanoate
CID 7017157
1-(5-cyclopropyl-1-methylpyrazole-4-carbonyl)-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 167800315
3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one
CID 95712905
8-[3-(4-chloropyrazol-1-yl)propanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 70764812
3-(4-chloropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 19542099
N-[[1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-hydroxyazepan-4-yl]methyl]methanesulfonamide
CID 56886673
1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119354851
3-(4-chloropyrazol-1-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 70752053
3-(4-chloropyrazol-1-yl)-N-[2-(4-chloropyrazol-1-yl)ethyl]propanamide
CID 19283459
3-(4-chloropyrazol-1-yl)-1-[4-[3-(methoxymethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 166329070
5-(4-chloropyrazol-1-yl)pentanoic acid
CID 61035108

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid (CID 154740805) is 1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid is COCC1(C(=O)O)CCCN1C(=O)CCn1cc(Cl)cn1.
What is the InChIKey of 1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NAQVPUSLSWPGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4/c1-21-9-13(12(19)20)4-2-5-17(13)11(18)3-6-16-8-10(14)7-15-16/h7-8H,2-6,9H2,1H3,(H,19,20).
What are the key properties of 1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid?
1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 315.76 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloropyrazol-1-yl)propanoyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154740805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).