butanedioic acid;4-[2-[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-3,5-dimethyl-1H-pyrazole

C21H23ClF2N4O5 — CID 130447041

IUPACbutanedioic acid;4-[2-[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCn1cc(-c2ccc(Cl)c(OC(F)F)c2)cn1.O=C(O)CCC(=O)O
InChIInChI=1S/C17H17ClF2N4O.C4H6O4/c1-10-14(11(2)23-22-10)5-6-24-9-13(8-21-24)12-3-4-15(18)16(7-12)25-17(19)20;5-3(6)1-2-4(7)8/h3-4,7-9,17H,5-6H2,1-2H3,(H,22,23);1-2H2,(H,5,6)(H,7,8)
InChIKeyCZOFMWNHWCDRFZ-UHFFFAOYSA-N
MW484.89 g/mol
LogP4.32
Rot. Bonds9

About butanedioic acid;4-[2-[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-3,5-dimethyl-1H-pyrazole

butanedioic acid;4-[2-[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-3,5-dimethyl-1H-pyrazole (PubChem CID 130447041) has the molecular formula C21H23ClF2N4O5 and a molecular weight of 484.89 g/mol. Its IUPAC name is butanedioic acid;4-[2-[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Namebutanedioic acid;4-[2-[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-3,5-dimethyl-1H-pyrazole
PubChem CID130447041
Molecular FormulaC21H23ClF2N4O5
Molecular Weight484.89 g/mol
Exact Mass484.13
IUPAC Namebutanedioic acid;4-[2-[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1CCn1cc(-c2ccc(Cl)c(OC(F)F)c2)cn1.O=C(O)CCC(=O)O
InChIInChI=1S/C17H17ClF2N4O.C4H6O4/c1-10-14(11(2)23-22-10)5-6-24-9-13(8-21-24)12-3-4-15(18)16(7-12)25-17(19)20;5-3(6)1-2-4(7)8/h3-4,7-9,17H,5-6H2,1-2H3,(H,22,23);1-2H2,(H,5,6)(H,7,8)
InChIKeyCZOFMWNHWCDRFZ-UHFFFAOYSA-N
XLogP4.32
TPSA130.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-[2-[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-3,5-dimethyl-1H-pyrazole?
The IUPAC name of butanedioic acid;4-[2-[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-3,5-dimethyl-1H-pyrazole (CID 130447041) is butanedioic acid;4-[2-[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for butanedioic acid;4-[2-[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for butanedioic acid;4-[2-[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-3,5-dimethyl-1H-pyrazole is Cc1n[nH]c(C)c1CCn1cc(-c2ccc(Cl)c(OC(F)F)c2)cn1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;4-[2-[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-3,5-dimethyl-1H-pyrazole?
The InChIKey is CZOFMWNHWCDRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N4O.C4H6O4/c1-10-14(11(2)23-22-10)5-6-24-9-13(8-21-24)12-3-4-15(18)16(7-12)25-17(19)20;5-3(6)1-2-4(7)8/h3-4,7-9,17H,5-6H2,1-2H3,(H,22,23);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;4-[2-[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-3,5-dimethyl-1H-pyrazole?
butanedioic acid;4-[2-[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-3,5-dimethyl-1H-pyrazole has a molecular weight of 484.89 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;4-[2-[4-[4-chloro-3-(difluoromethoxy)phenyl]pyrazol-1-yl]ethyl]-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 130447041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).