N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide

C17H22ClFN4O — CID 144610924

IUPACN-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide
SMILESCCN(CC)CCN(Cc1cc(F)ccc1Cl)C(=O)c1ccn[nH]1
InChIInChI=1S/C17H22ClFN4O/c1-3-22(4-2)9-10-23(17(24)16-7-8-20-21-16)12-13-11-14(19)5-6-15(13)18/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,20,21)
InChIKeyPNMMWHXBSGSGTA-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.19
Rot. Bonds8

About N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide

N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 144610924) has the molecular formula C17H22ClFN4O and a molecular weight of 352.84 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide
PubChem CID144610924
Molecular FormulaC17H22ClFN4O
Molecular Weight352.84 g/mol
Exact Mass352.15
IUPAC NameN-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide
SMILESCCN(CC)CCN(Cc1cc(F)ccc1Cl)C(=O)c1ccn[nH]1
InChIInChI=1S/C17H22ClFN4O/c1-3-22(4-2)9-10-23(17(24)16-7-8-20-21-16)12-13-11-14(19)5-6-15(13)18/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,20,21)
InChIKeyPNMMWHXBSGSGTA-UHFFFAOYSA-N
XLogP3.19
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide (CID 144610924) is N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide is CCN(CC)CCN(Cc1cc(F)ccc1Cl)C(=O)c1ccn[nH]1.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is PNMMWHXBSGSGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN4O/c1-3-22(4-2)9-10-23(17(24)16-7-8-20-21-16)12-13-11-14(19)5-6-15(13)18/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,20,21).
What are the key properties of N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide?
N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 352.84 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)methyl]-N-[2-(diethylamino)ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 144610924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).