N-[3-amino-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-chlorobenzamide;4-chlorobenzoyl chloride;4-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-diamine

C38H39Cl3N8O2 — CID 159693802

IUPACN-[3-amino-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-chlorobenzamide;4-chlorobenzoyl chloride;4-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-diamine
SMILESCc1nn(C)c(C)c1-c1ccc(N)cc1N.Cc1nn(C)c(C)c1-c1ccc(NC(=O)c2ccc(Cl)cc2)cc1N.O=C(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN4O.C12H16N4.C7H4Cl2O/c1-11-18(12(2)24(3)23-11)16-9-8-15(10-17(16)21)22-19(25)13-4-6-14(20)7-5-13;1-7-12(8(2)16(3)15-7)10-5-4-9(13)6-11(10)14;8-6-3-1-5(2-4-6)7(9)10/h4-10H,21H2,1-3H3,(H,22,25);4-6H,13-14H2,1-3H3;1-4H
InChIKeyMWSZDCXGTLIZFM-UHFFFAOYSA-N
MW746.14 g/mol
LogP8.78
Rot. Bonds5

About N-[3-amino-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-chlorobenzamide;4-chlorobenzoyl chloride;4-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-diamine

N-[3-amino-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-chlorobenzamide;4-chlorobenzoyl chloride;4-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-diamine (PubChem CID 159693802) has the molecular formula C38H39Cl3N8O2 and a molecular weight of 746.14 g/mol. Its IUPAC name is N-[3-amino-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-chlorobenzamide;4-chlorobenzoyl chloride;4-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound NameN-[3-amino-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-chlorobenzamide;4-chlorobenzoyl chloride;4-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-diamine
PubChem CID159693802
Molecular FormulaC38H39Cl3N8O2
Molecular Weight746.14 g/mol
Exact Mass744.23
IUPAC NameN-[3-amino-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-chlorobenzamide;4-chlorobenzoyl chloride;4-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-diamine
SMILESCc1nn(C)c(C)c1-c1ccc(N)cc1N.Cc1nn(C)c(C)c1-c1ccc(NC(=O)c2ccc(Cl)cc2)cc1N.O=C(Cl)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN4O.C12H16N4.C7H4Cl2O/c1-11-18(12(2)24(3)23-11)16-9-8-15(10-17(16)21)22-19(25)13-4-6-14(20)7-5-13;1-7-12(8(2)16(3)15-7)10-5-4-9(13)6-11(10)14;8-6-3-1-5(2-4-6)7(9)10/h4-10H,21H2,1-3H3,(H,22,25);4-6H,13-14H2,1-3H3;1-4H
InChIKeyMWSZDCXGTLIZFM-UHFFFAOYSA-N
XLogP8.78
TPSA159.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.14
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-chlorobenzamide;4-chlorobenzoyl chloride;4-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-diamine?
The IUPAC name of N-[3-amino-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-chlorobenzamide;4-chlorobenzoyl chloride;4-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-diamine (CID 159693802) is N-[3-amino-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-chlorobenzamide;4-chlorobenzoyl chloride;4-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-diamine.
What is the SMILES notation for N-[3-amino-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-chlorobenzamide;4-chlorobenzoyl chloride;4-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-diamine?
The canonical SMILES for N-[3-amino-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-chlorobenzamide;4-chlorobenzoyl chloride;4-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-diamine is Cc1nn(C)c(C)c1-c1ccc(N)cc1N.Cc1nn(C)c(C)c1-c1ccc(NC(=O)c2ccc(Cl)cc2)cc1N.O=C(Cl)c1ccc(Cl)cc1.
What is the InChIKey of N-[3-amino-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-chlorobenzamide;4-chlorobenzoyl chloride;4-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-diamine?
The InChIKey is MWSZDCXGTLIZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O.C12H16N4.C7H4Cl2O/c1-11-18(12(2)24(3)23-11)16-9-8-15(10-17(16)21)22-19(25)13-4-6-14(20)7-5-13;1-7-12(8(2)16(3)15-7)10-5-4-9(13)6-11(10)14;8-6-3-1-5(2-4-6)7(9)10/h4-10H,21H2,1-3H3,(H,22,25);4-6H,13-14H2,1-3H3;1-4H.
What are the key properties of N-[3-amino-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-chlorobenzamide;4-chlorobenzoyl chloride;4-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-diamine?
N-[3-amino-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-chlorobenzamide;4-chlorobenzoyl chloride;4-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-diamine has a molecular weight of 746.14 g/mol, XLogP of 8.78, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-4-chlorobenzamide;4-chlorobenzoyl chloride;4-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 159693802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).