N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide

C22H21N7O — CID 3858105

IUPACN-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide
SMILESCc1cn(CCC(=O)Nc2cnn(Cn3nnc4ccccc43)c2)c2ccccc12
InChIInChI=1S/C22H21N7O/c1-16-13-27(20-8-4-2-6-18(16)20)11-10-22(30)24-17-12-23-28(14-17)15-29-21-9-5-3-7-19(21)25-26-29/h2-9,12-14H,10-11,15H2,1H3,(H,24,30)
InChIKeyXOKULGSBDJZMTB-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.43
Rot. Bonds6

About N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide

N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide (PubChem CID 3858105) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide
PubChem CID3858105
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC NameN-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide
SMILESCc1cn(CCC(=O)Nc2cnn(Cn3nnc4ccccc43)c2)c2ccccc12
InChIInChI=1S/C22H21N7O/c1-16-13-27(20-8-4-2-6-18(16)20)11-10-22(30)24-17-12-23-28(14-17)15-29-21-9-5-3-7-19(21)25-26-29/h2-9,12-14H,10-11,15H2,1H3,(H,24,30)
InChIKeyXOKULGSBDJZMTB-UHFFFAOYSA-N
XLogP3.43
TPSA82.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide?
The IUPAC name of N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide (CID 3858105) is N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide.
What is the SMILES notation for N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide?
The canonical SMILES for N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide is Cc1cn(CCC(=O)Nc2cnn(Cn3nnc4ccccc43)c2)c2ccccc12.
What is the InChIKey of N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide?
The InChIKey is XOKULGSBDJZMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-16-13-27(20-8-4-2-6-18(16)20)11-10-22(30)24-17-12-23-28(14-17)15-29-21-9-5-3-7-19(21)25-26-29/h2-9,12-14H,10-11,15H2,1H3,(H,24,30).
What are the key properties of N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide?
N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide has a molecular weight of 399.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-3-(3-methylindol-1-yl)propanamide is sourced from PubChem (CID 3858105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).