3-amino-4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide

C13H22ClN5O2 — CID 86286834

IUPAC3-amino-4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCOCCN1CCC(CN(C)C(=O)c2[nH]nc(N)c2Cl)C1
InChIInChI=1S/C13H22ClN5O2/c1-18(13(20)11-10(14)12(15)17-16-11)7-9-3-4-19(8-9)5-6-21-2/h9H,3-8H2,1-2H3,(H3,15,16,17)
InChIKeyOANFUQJIMWQBLM-UHFFFAOYSA-N
MW315.81 g/mol
LogP0.69
Rot. Bonds6

About 3-amino-4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide

3-amino-4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide (PubChem CID 86286834) has the molecular formula C13H22ClN5O2 and a molecular weight of 315.81 g/mol. Its IUPAC name is 3-amino-4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide
PubChem CID86286834
Molecular FormulaC13H22ClN5O2
Molecular Weight315.81 g/mol
Exact Mass315.15
IUPAC Name3-amino-4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCOCCN1CCC(CN(C)C(=O)c2[nH]nc(N)c2Cl)C1
InChIInChI=1S/C13H22ClN5O2/c1-18(13(20)11-10(14)12(15)17-16-11)7-9-3-4-19(8-9)5-6-21-2/h9H,3-8H2,1-2H3,(H3,15,16,17)
InChIKeyOANFUQJIMWQBLM-UHFFFAOYSA-N
XLogP0.69
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.81
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-amino-4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide (CID 86286834) is 3-amino-4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-amino-4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-amino-4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide is COCCN1CCC(CN(C)C(=O)c2[nH]nc(N)c2Cl)C1.
What is the InChIKey of 3-amino-4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is OANFUQJIMWQBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5O2/c1-18(13(20)11-10(14)12(15)17-16-11)7-9-3-4-19(8-9)5-6-21-2/h9H,3-8H2,1-2H3,(H3,15,16,17).
What are the key properties of 3-amino-4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide?
3-amino-4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 315.81 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 86286834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).