N-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline

C23H26N6 — CID 99703008

IUPACN-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1cnnc1-c1cccc(NCc2cn(-c3ccccc3)nc2C(C)(C)C)c1
InChIInChI=1S/C23H26N6/c1-23(2,3)21-18(15-29(27-21)20-11-6-5-7-12-20)14-24-19-10-8-9-17(13-19)22-26-25-16-28(22)4/h5-13,15-16,24H,14H2,1-4H3
InChIKeyHPWDNWKNLAPWOJ-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.58
Rot. Bonds5

About N-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline

N-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 99703008) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID99703008
Molecular FormulaC23H26N6
Molecular Weight386.50 g/mol
Exact Mass386.22
IUPAC NameN-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1cnnc1-c1cccc(NCc2cn(-c3ccccc3)nc2C(C)(C)C)c1
InChIInChI=1S/C23H26N6/c1-23(2,3)21-18(15-29(27-21)20-11-6-5-7-12-20)14-24-19-10-8-9-17(13-19)22-26-25-16-28(22)4/h5-13,15-16,24H,14H2,1-4H3
InChIKeyHPWDNWKNLAPWOJ-UHFFFAOYSA-N
XLogP4.58
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline (CID 99703008) is N-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline is Cn1cnnc1-c1cccc(NCc2cn(-c3ccccc3)nc2C(C)(C)C)c1.
What is the InChIKey of N-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is HPWDNWKNLAPWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6/c1-23(2,3)21-18(15-29(27-21)20-11-6-5-7-12-20)14-24-19-10-8-9-17(13-19)22-26-25-16-28(22)4/h5-13,15-16,24H,14H2,1-4H3.
What are the key properties of N-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline?
N-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 386.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-phenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 99703008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).