N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine

C16H29ClN4O — CID 99942756

IUPACN-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine
SMILESCCc1nn(C)c(Cl)c1CN(C)C[C@H]1CCN(CCOC)C1
InChIInChI=1S/C16H29ClN4O/c1-5-15-14(16(17)20(3)18-15)12-19(2)10-13-6-7-21(11-13)8-9-22-4/h13H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyPLGNHGSRQNQNPM-CYBMUJFWSA-N
MW328.89 g/mol
LogP2.04
Rot. Bonds8

About N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine

N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 99942756) has the molecular formula C16H29ClN4O and a molecular weight of 328.89 g/mol. Its IUPAC name is N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine
PubChem CID99942756
Molecular FormulaC16H29ClN4O
Molecular Weight328.89 g/mol
Exact Mass328.20
IUPAC NameN-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine
SMILESCCc1nn(C)c(Cl)c1CN(C)C[C@H]1CCN(CCOC)C1
InChIInChI=1S/C16H29ClN4O/c1-5-15-14(16(17)20(3)18-15)12-19(2)10-13-6-7-21(11-13)8-9-22-4/h13H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyPLGNHGSRQNQNPM-CYBMUJFWSA-N
XLogP2.04
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.89
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine (CID 99942756) is N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine is CCc1nn(C)c(Cl)c1CN(C)C[C@H]1CCN(CCOC)C1.
What is the InChIKey of N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is PLGNHGSRQNQNPM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H29ClN4O/c1-5-15-14(16(17)20(3)18-15)12-19(2)10-13-6-7-21(11-13)8-9-22-4/h13H,5-12H2,1-4H3/t13-/m1/s1.
What are the key properties of N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine?
N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 328.89 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 99942756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).