N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide

C17H20ClFN4O — CID 144610856

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(c1ccn[nH]1)N(CCN1CCCC1)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H20ClFN4O/c18-14-4-3-5-15(19)13(14)12-23(11-10-22-8-1-2-9-22)17(24)16-6-7-20-21-16/h3-7H,1-2,8-12H2,(H,20,21)
InChIKeyBUGMVVHAWAMPTB-UHFFFAOYSA-N
MW350.82 g/mol
LogP2.94
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide (PubChem CID 144610856) has the molecular formula C17H20ClFN4O and a molecular weight of 350.82 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide
PubChem CID144610856
Molecular FormulaC17H20ClFN4O
Molecular Weight350.82 g/mol
Exact Mass350.13
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(c1ccn[nH]1)N(CCN1CCCC1)Cc1c(F)cccc1Cl
InChIInChI=1S/C17H20ClFN4O/c18-14-4-3-5-15(19)13(14)12-23(11-10-22-8-1-2-9-22)17(24)16-6-7-20-21-16/h3-7H,1-2,8-12H2,(H,20,21)
InChIKeyBUGMVVHAWAMPTB-UHFFFAOYSA-N
XLogP2.94
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide (CID 144610856) is N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide is O=C(c1ccn[nH]1)N(CCN1CCCC1)Cc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is BUGMVVHAWAMPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O/c18-14-4-3-5-15(19)13(14)12-23(11-10-22-8-1-2-9-22)17(24)16-6-7-20-21-16/h3-7H,1-2,8-12H2,(H,20,21).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 350.82 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 144610856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).