ethane;1-[3-fluoro-4-[4-[5-(methoxycarbonylamino)-4-methylpyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;toluene

C33H40FN3O4 — CID 153378727

IUPACethane;1-[3-fluoro-4-[4-[5-(methoxycarbonylamino)-4-methylpyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;toluene
SMILESCC.CC.COC(=O)Nc1c(C)cnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1.Cc1ccccc1
InChIInChI=1S/C22H20FN3O4.C7H8.2C2H6/c1-13-12-24-26(19(13)25-21(29)30-2)16-6-3-14(4-7-16)17-8-5-15(11-18(17)23)22(9-10-22)20(27)28;1-7-5-3-2-4-6-7;2*1-2/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)(H,27,28);2-6H,1H3;2*1-2H3
InChIKeyOCVKDYYQTOZHKH-UHFFFAOYSA-N
MW561.70 g/mol
LogP8.33
Rot. Bonds5

About ethane;1-[3-fluoro-4-[4-[5-(methoxycarbonylamino)-4-methylpyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;toluene

ethane;1-[3-fluoro-4-[4-[5-(methoxycarbonylamino)-4-methylpyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;toluene (PubChem CID 153378727) has the molecular formula C33H40FN3O4 and a molecular weight of 561.70 g/mol. Its IUPAC name is ethane;1-[3-fluoro-4-[4-[5-(methoxycarbonylamino)-4-methylpyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;toluene.

Molecular Properties

Compound Nameethane;1-[3-fluoro-4-[4-[5-(methoxycarbonylamino)-4-methylpyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;toluene
PubChem CID153378727
Molecular FormulaC33H40FN3O4
Molecular Weight561.70 g/mol
Exact Mass561.30
IUPAC Nameethane;1-[3-fluoro-4-[4-[5-(methoxycarbonylamino)-4-methylpyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;toluene
SMILESCC.CC.COC(=O)Nc1c(C)cnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1.Cc1ccccc1
InChIInChI=1S/C22H20FN3O4.C7H8.2C2H6/c1-13-12-24-26(19(13)25-21(29)30-2)16-6-3-14(4-7-16)17-8-5-15(11-18(17)23)22(9-10-22)20(27)28;1-7-5-3-2-4-6-7;2*1-2/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)(H,27,28);2-6H,1H3;2*1-2H3
InChIKeyOCVKDYYQTOZHKH-UHFFFAOYSA-N
XLogP8.33
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-fluoro-4-[4-[5-(methoxycarbonylamino)-4-methylpyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;toluene?
The IUPAC name of ethane;1-[3-fluoro-4-[4-[5-(methoxycarbonylamino)-4-methylpyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;toluene (CID 153378727) is ethane;1-[3-fluoro-4-[4-[5-(methoxycarbonylamino)-4-methylpyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;toluene.
What is the SMILES notation for ethane;1-[3-fluoro-4-[4-[5-(methoxycarbonylamino)-4-methylpyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;toluene?
The canonical SMILES for ethane;1-[3-fluoro-4-[4-[5-(methoxycarbonylamino)-4-methylpyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;toluene is CC.CC.COC(=O)Nc1c(C)cnn1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2F)cc1.Cc1ccccc1.
What is the InChIKey of ethane;1-[3-fluoro-4-[4-[5-(methoxycarbonylamino)-4-methylpyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;toluene?
The InChIKey is OCVKDYYQTOZHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4.C7H8.2C2H6/c1-13-12-24-26(19(13)25-21(29)30-2)16-6-3-14(4-7-16)17-8-5-15(11-18(17)23)22(9-10-22)20(27)28;1-7-5-3-2-4-6-7;2*1-2/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)(H,27,28);2-6H,1H3;2*1-2H3.
What are the key properties of ethane;1-[3-fluoro-4-[4-[5-(methoxycarbonylamino)-4-methylpyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;toluene?
ethane;1-[3-fluoro-4-[4-[5-(methoxycarbonylamino)-4-methylpyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;toluene has a molecular weight of 561.70 g/mol, XLogP of 8.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-fluoro-4-[4-[5-(methoxycarbonylamino)-4-methylpyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;toluene is sourced from PubChem (CID 153378727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).