1-[3-cyano-5-(cyclopropylmethoxycarbonylamino)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylic acid

C20H13Cl2F5N4O5 — CID 87541394

About 1-[3-cyano-5-(cyclopropylmethoxycarbonylamino)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylic acid

1-[3-cyano-5-(cyclopropylmethoxycarbonylamino)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylic acid (PubChem CID 87541394) has the molecular formula C20H13Cl2F5N4O5 and a molecular weight of 555.24 g/mol. Its IUPAC name is 1-[3-cyano-5-(cyclopropylmethoxycarbonylamino)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-cyano-5-(cyclopropylmethoxycarbonylamino)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylic acid
• PubChem CID: 87541394
• Molecular Formula: C20H13Cl2F5N4O5
• Molecular Weight: 555.24 g/mol
• Exact Mass: 554.02
• IUPAC Name: 1-[3-cyano-5-(cyclopropylmethoxycarbonylamino)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylic acid
• SMILES: N#Cc1nn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)c(NC(=O)OCC2CC2)c1C1(C(=O)O)CC1(F)F
• InChI: InChI=1S/C20H13Cl2F5N4O5/c21-10-3-9(36-20(25,26)27)4-11(22)14(10)31-15(29-17(34)35-6-8-1-2-8)13(12(5-28)30-31)18(16(32)33)7-19(18,23)24/h3-4,8H,1-2,6-7H2,(H,29,34)(H,32,33)
• InChIKey: FCKBSQXSDUFRKZ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 126.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.24
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-(cyclopropylmethoxycarbonylamino)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylic acid?

The IUPAC name of 1-[3-cyano-5-(cyclopropylmethoxycarbonylamino)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylic acid (CID 87541394) is 1-[3-cyano-5-(cyclopropylmethoxycarbonylamino)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[3-cyano-5-(cyclopropylmethoxycarbonylamino)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[3-cyano-5-(cyclopropylmethoxycarbonylamino)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylic acid is N#Cc1nn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)c(NC(=O)OCC2CC2)c1C1(C(=O)O)CC1(F)F.

What is the InChIKey of 1-[3-cyano-5-(cyclopropylmethoxycarbonylamino)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylic acid?

The InChIKey is FCKBSQXSDUFRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F5N4O5/c21-10-3-9(36-20(25,26)27)4-11(22)14(10)31-15(29-17(34)35-6-8-1-2-8)13(12(5-28)30-31)18(16(32)33)7-19(18,23)24/h3-4,8H,1-2,6-7H2,(H,29,34)(H,32,33).

What are the key properties of 1-[3-cyano-5-(cyclopropylmethoxycarbonylamino)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylic acid?

1-[3-cyano-5-(cyclopropylmethoxycarbonylamino)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylic acid has a molecular weight of 555.24 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-cyano-5-(cyclopropylmethoxycarbonylamino)-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 87541394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).