5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-2-methylbenzamide

C32H39N5O3 — CID 52941391

IUPAC5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-2-methylbenzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)NCC(CO)C(C)C
InChIInChI=1S/C32H39N5O3/c1-20(2)23(19-38)18-33-30(39)26-16-24(15-14-21(26)3)37-29(17-28(36-37)32(4,5)6)35-31(40)34-27-13-9-11-22-10-7-8-12-25(22)27/h7-17,20,23,38H,18-19H2,1-6H3,(H,33,39)(H2,34,35,40)
InChIKeyRWVIHCSBAMZOQU-UHFFFAOYSA-N
MW541.70 g/mol
LogP6.27
Rot. Bonds8

About 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-2-methylbenzamide

5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-2-methylbenzamide (PubChem CID 52941391) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-2-methylbenzamide
PubChem CID52941391
Molecular FormulaC32H39N5O3
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Name5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-2-methylbenzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)NCC(CO)C(C)C
InChIInChI=1S/C32H39N5O3/c1-20(2)23(19-38)18-33-30(39)26-16-24(15-14-21(26)3)37-29(17-28(36-37)32(4,5)6)35-31(40)34-27-13-9-11-22-10-7-8-12-25(22)27/h7-17,20,23,38H,18-19H2,1-6H3,(H,33,39)(H2,34,35,40)
InChIKeyRWVIHCSBAMZOQU-UHFFFAOYSA-N
XLogP6.27
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-2-methylbenzamide?
The IUPAC name of 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-2-methylbenzamide (CID 52941391) is 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-2-methylbenzamide.
What is the SMILES notation for 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-2-methylbenzamide?
The canonical SMILES for 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-2-methylbenzamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)NCC(CO)C(C)C.
What is the InChIKey of 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-2-methylbenzamide?
The InChIKey is RWVIHCSBAMZOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-20(2)23(19-38)18-33-30(39)26-16-24(15-14-21(26)3)37-29(17-28(36-37)32(4,5)6)35-31(40)34-27-13-9-11-22-10-7-8-12-25(22)27/h7-17,20,23,38H,18-19H2,1-6H3,(H,33,39)(H2,34,35,40).
What are the key properties of 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-2-methylbenzamide?
5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-2-methylbenzamide has a molecular weight of 541.70 g/mol, XLogP of 6.27, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-[(2S)-2-(hydroxymethyl)-3-methylbutyl]-2-methylbenzamide is sourced from PubChem (CID 52941391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).