1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid

C17H21Cl3F2N4O3 — CID 173313258

IUPAC1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid
SMILESCC(N)CNc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl.CCC(=O)O
InChIInChI=1S/C14H15Cl3F2N4O.C3H6O2/c1-6(20)5-21-10-3-7(8(15)4-9(10)16)12-11(17)13(23(2)22-12)24-14(18)19;1-2-3(4)5/h3-4,6,14,21H,5,20H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyJECYAMQROALMSI-UHFFFAOYSA-N
MW473.74 g/mol
LogP4.89
Rot. Bonds7

About 1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid

1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid (PubChem CID 173313258) has the molecular formula C17H21Cl3F2N4O3 and a molecular weight of 473.74 g/mol. Its IUPAC name is 1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid.

Molecular Properties

Compound Name1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid
PubChem CID173313258
Molecular FormulaC17H21Cl3F2N4O3
Molecular Weight473.74 g/mol
Exact Mass472.06
IUPAC Name1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid
SMILESCC(N)CNc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl.CCC(=O)O
InChIInChI=1S/C14H15Cl3F2N4O.C3H6O2/c1-6(20)5-21-10-3-7(8(15)4-9(10)16)12-11(17)13(23(2)22-12)24-14(18)19;1-2-3(4)5/h3-4,6,14,21H,5,20H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyJECYAMQROALMSI-UHFFFAOYSA-N
XLogP4.89
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.74
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid?
The IUPAC name of 1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid (CID 173313258) is 1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid.
What is the SMILES notation for 1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid?
The canonical SMILES for 1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid is CC(N)CNc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl.CCC(=O)O.
What is the InChIKey of 1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid?
The InChIKey is JECYAMQROALMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3F2N4O.C3H6O2/c1-6(20)5-21-10-3-7(8(15)4-9(10)16)12-11(17)13(23(2)22-12)24-14(18)19;1-2-3(4)5/h3-4,6,14,21H,5,20H2,1-2H3;2H2,1H3,(H,4,5).
What are the key properties of 1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid?
1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid has a molecular weight of 473.74 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]propane-1,2-diamine;propanoic acid is sourced from PubChem (CID 173313258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).