4-[2-[3-[[2-[3-chloro-4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide

C21H19ClF2N4O3 — CID 58451567

IUPAC4-[2-[3-[[2-[3-chloro-4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide
SMILESNC(=O)c1[nH]ncc1CCc1cccc(NC(=O)Cc2ccc(OC(F)F)c(Cl)c2)c1
InChIInChI=1S/C21H19ClF2N4O3/c22-16-9-13(5-7-17(16)31-21(23)24)10-18(29)27-15-3-1-2-12(8-15)4-6-14-11-26-28-19(14)20(25)30/h1-3,5,7-9,11,21H,4,6,10H2,(H2,25,30)(H,26,28)(H,27,29)
InChIKeyRJFLKMNHQJKEBX-UHFFFAOYSA-N
MW448.86 g/mol
LogP3.73
Rot. Bonds9

About 4-[2-[3-[[2-[3-chloro-4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide

4-[2-[3-[[2-[3-chloro-4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 58451567) has the molecular formula C21H19ClF2N4O3 and a molecular weight of 448.86 g/mol. Its IUPAC name is 4-[2-[3-[[2-[3-chloro-4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[2-[3-[[2-[3-chloro-4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide
PubChem CID58451567
Molecular FormulaC21H19ClF2N4O3
Molecular Weight448.86 g/mol
Exact Mass448.11
IUPAC Name4-[2-[3-[[2-[3-chloro-4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide
SMILESNC(=O)c1[nH]ncc1CCc1cccc(NC(=O)Cc2ccc(OC(F)F)c(Cl)c2)c1
InChIInChI=1S/C21H19ClF2N4O3/c22-16-9-13(5-7-17(16)31-21(23)24)10-18(29)27-15-3-1-2-12(8-15)4-6-14-11-26-28-19(14)20(25)30/h1-3,5,7-9,11,21H,4,6,10H2,(H2,25,30)(H,26,28)(H,27,29)
InChIKeyRJFLKMNHQJKEBX-UHFFFAOYSA-N
XLogP3.73
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[2-[3-chloro-4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[2-[3-[[2-[3-chloro-4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide (CID 58451567) is 4-[2-[3-[[2-[3-chloro-4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[2-[3-[[2-[3-chloro-4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[2-[3-[[2-[3-chloro-4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide is NC(=O)c1[nH]ncc1CCc1cccc(NC(=O)Cc2ccc(OC(F)F)c(Cl)c2)c1.
What is the InChIKey of 4-[2-[3-[[2-[3-chloro-4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is RJFLKMNHQJKEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O3/c22-16-9-13(5-7-17(16)31-21(23)24)10-18(29)27-15-3-1-2-12(8-15)4-6-14-11-26-28-19(14)20(25)30/h1-3,5,7-9,11,21H,4,6,10H2,(H2,25,30)(H,26,28)(H,27,29).
What are the key properties of 4-[2-[3-[[2-[3-chloro-4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide?
4-[2-[3-[[2-[3-chloro-4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 448.86 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[2-[3-chloro-4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 58451567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).