1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine

C16H22N6 — CID 167791505

IUPAC1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C(C)C)c(C)c1CNCc1ccc2n[nH]nc2c1
InChIInChI=1S/C16H22N6/c1-10(2)22-12(4)14(11(3)20-22)9-17-8-13-5-6-15-16(7-13)19-21-18-15/h5-7,10,17H,8-9H2,1-4H3,(H,18,19,21)
InChIKeyPKBLBKUVLNNELM-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.64
Rot. Bonds5

About 1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine

1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine (PubChem CID 167791505) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine
PubChem CID167791505
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C(C)C)c(C)c1CNCc1ccc2n[nH]nc2c1
InChIInChI=1S/C16H22N6/c1-10(2)22-12(4)14(11(3)20-22)9-17-8-13-5-6-15-16(7-13)19-21-18-15/h5-7,10,17H,8-9H2,1-4H3,(H,18,19,21)
InChIKeyPKBLBKUVLNNELM-UHFFFAOYSA-N
XLogP2.64
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine (CID 167791505) is 1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine is Cc1nn(C(C)C)c(C)c1CNCc1ccc2n[nH]nc2c1.
What is the InChIKey of 1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine?
The InChIKey is PKBLBKUVLNNELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6/c1-10(2)22-12(4)14(11(3)20-22)9-17-8-13-5-6-15-16(7-13)19-21-18-15/h5-7,10,17H,8-9H2,1-4H3,(H,18,19,21).
What are the key properties of 1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine?
1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine has a molecular weight of 298.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-5-yl)-N-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 167791505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).