4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine

C30H32N6 — CID 3581003

IUPAC4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine
SMILESCc1nn(-c2ccccc2)c(N)c1C(c1ccc(C(C)C)cc1)c1c(C)nn(-c2ccccc2)c1N
InChIInChI=1S/C30H32N6/c1-19(2)22-15-17-23(18-16-22)28(26-20(3)33-35(29(26)31)24-11-7-5-8-12-24)27-21(4)34-36(30(27)32)25-13-9-6-10-14-25/h5-19,28H,31-32H2,1-4H3
InChIKeyCKCKORVQZDAKBS-UHFFFAOYSA-N
MW476.63 g/mol
LogP6.14
Rot. Bonds6

About 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine

4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine (PubChem CID 3581003) has the molecular formula C30H32N6 and a molecular weight of 476.63 g/mol. Its IUPAC name is 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine
PubChem CID3581003
Molecular FormulaC30H32N6
Molecular Weight476.63 g/mol
Exact Mass476.27
IUPAC Name4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine
SMILESCc1nn(-c2ccccc2)c(N)c1C(c1ccc(C(C)C)cc1)c1c(C)nn(-c2ccccc2)c1N
InChIInChI=1S/C30H32N6/c1-19(2)22-15-17-23(18-16-22)28(26-20(3)33-35(29(26)31)24-11-7-5-8-12-24)27-21(4)34-36(30(27)32)25-13-9-6-10-14-25/h5-19,28H,31-32H2,1-4H3
InChIKeyCKCKORVQZDAKBS-UHFFFAOYSA-N
XLogP6.14
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine?
The IUPAC name of 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine (CID 3581003) is 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine.
What is the SMILES notation for 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine?
The canonical SMILES for 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine is Cc1nn(-c2ccccc2)c(N)c1C(c1ccc(C(C)C)cc1)c1c(C)nn(-c2ccccc2)c1N.
What is the InChIKey of 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine?
The InChIKey is CKCKORVQZDAKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6/c1-19(2)22-15-17-23(18-16-22)28(26-20(3)33-35(29(26)31)24-11-7-5-8-12-24)27-21(4)34-36(30(27)32)25-13-9-6-10-14-25/h5-19,28H,31-32H2,1-4H3.
What are the key properties of 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine?
4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine has a molecular weight of 476.63 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-3-methyl-1-phenylpyrazol-4-yl)-(4-propan-2-ylphenyl)methyl]-3-methyl-1-phenylpyrazol-5-amine is sourced from PubChem (CID 3581003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).