1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

C17H29ClN4O — CID 70779973

IUPAC1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
SMILESCCc1nn(C)c(Cl)c1CN1CCC(O)(CN2CCCCC2)C1
InChIInChI=1S/C17H29ClN4O/c1-3-15-14(16(18)20(2)19-15)11-22-10-7-17(23,13-22)12-21-8-5-4-6-9-21/h23H,3-13H2,1-2H3
InChIKeyRTWMXMQWKILERW-UHFFFAOYSA-N
MW340.90 g/mol
LogP2.06
Rot. Bonds5

About 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol (PubChem CID 70779973) has the molecular formula C17H29ClN4O and a molecular weight of 340.90 g/mol. Its IUPAC name is 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
PubChem CID70779973
Molecular FormulaC17H29ClN4O
Molecular Weight340.90 g/mol
Exact Mass340.20
IUPAC Name1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
SMILESCCc1nn(C)c(Cl)c1CN1CCC(O)(CN2CCCCC2)C1
InChIInChI=1S/C17H29ClN4O/c1-3-15-14(16(18)20(2)19-15)11-22-10-7-17(23,13-22)12-21-8-5-4-6-9-21/h23H,3-13H2,1-2H3
InChIKeyRTWMXMQWKILERW-UHFFFAOYSA-N
XLogP2.06
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol (CID 70779973) is 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol is CCc1nn(C)c(Cl)c1CN1CCC(O)(CN2CCCCC2)C1.
What is the InChIKey of 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
The InChIKey is RTWMXMQWKILERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4O/c1-3-15-14(16(18)20(2)19-15)11-22-10-7-17(23,13-22)12-21-8-5-4-6-9-21/h23H,3-13H2,1-2H3.
What are the key properties of 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol?
1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol has a molecular weight of 340.90 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 70779973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).