benzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate

C22H19ClF2N4O4 — CID 69277799

IUPACbenzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESNC(=O)CCCn1nc(C(=O)OCc2ccccc2)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C22H19ClF2N4O4/c23-15-10-17(25)16(24)9-14(15)21(31)27-20-11-18(28-29(20)8-4-7-19(26)30)22(32)33-12-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2,(H2,26,30)(H,27,31)
InChIKeyVWQKMNFENVLCMM-UHFFFAOYSA-N
MW476.87 g/mol
LogP3.69
Rot. Bonds9

About benzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate

benzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (PubChem CID 69277799) has the molecular formula C22H19ClF2N4O4 and a molecular weight of 476.87 g/mol. Its IUPAC name is benzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
PubChem CID69277799
Molecular FormulaC22H19ClF2N4O4
Molecular Weight476.87 g/mol
Exact Mass476.11
IUPAC Namebenzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
SMILESNC(=O)CCCn1nc(C(=O)OCc2ccccc2)cc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C22H19ClF2N4O4/c23-15-10-17(25)16(24)9-14(15)21(31)27-20-11-18(28-29(20)8-4-7-19(26)30)22(32)33-12-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2,(H2,26,30)(H,27,31)
InChIKeyVWQKMNFENVLCMM-UHFFFAOYSA-N
XLogP3.69
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.87
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The IUPAC name of benzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate (CID 69277799) is benzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for benzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for benzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is NC(=O)CCCn1nc(C(=O)OCc2ccccc2)cc1NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of benzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
The InChIKey is VWQKMNFENVLCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O4/c23-15-10-17(25)16(24)9-14(15)21(31)27-20-11-18(28-29(20)8-4-7-19(26)30)22(32)33-12-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2,(H2,26,30)(H,27,31).
What are the key properties of benzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate?
benzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate has a molecular weight of 476.87 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(4-amino-4-oxobutyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 69277799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).